Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86747/Gau-27425.inp" -scrdir="/home/scan-user-1/run/86747/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27426. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6382601.cx1b/rwf ---------------------------------------------------------------------- # opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- [N(CH3)3(CH2CN)]+ optimisation frequency ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.42623 -1.4918 0. C 0.06378 -0.79885 1.20025 H -0.29128 0.21053 1.19927 H -0.29449 -1.30211 2.0739 H 1.13378 -0.80055 1.20123 C -1.89623 -1.49179 0. H -2.25288 -0.48298 0.00042 H -2.2529 -1.99582 -0.87386 H -2.2529 -1.99655 0.87344 C 0.06375 -2.87774 0. H -0.29316 -3.38222 -0.8735 H 1.13375 -2.87775 -0.00029 H -0.29268 -3.38205 0.8738 C 0.06378 -0.79885 -1.20025 H -0.34312 0.24154 -1.19285 H -0.3425 -1.32589 -2.09756 C 1.60342 -0.78166 -1.22885 N 2.76315 -0.76872 -1.25039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.1171 estimate D2E/DX2 ! ! R15 R(14,16) 1.1171 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.191 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.1922 estimate D2E/DX2 ! ! A27 A(1,14,17) 110.7128 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.193 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.7248 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.7282 estimate D2E/DX2 ! ! A31 L(14,17,18,5,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9833 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -61.5233 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -178.5192 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.9763 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 58.4767 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -58.5192 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9763 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 178.4767 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 61.4808 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.0237 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426230 -1.491803 0.000000 2 6 0 0.063779 -0.798845 1.200250 3 1 0 -0.291277 0.210528 1.199273 4 1 0 -0.294490 -1.302113 2.073900 5 1 0 1.133777 -0.800552 1.201229 6 6 0 -1.896230 -1.491785 0.000000 7 1 0 -2.252883 -0.482975 0.000421 8 1 0 -2.252902 -1.995819 -0.873862 9 1 0 -2.252903 -1.996548 0.873441 10 6 0 0.063754 -2.877738 0.000000 11 1 0 -0.293159 -3.382221 -0.873505 12 1 0 1.133754 -2.877751 -0.000293 13 1 0 -0.292680 -3.382053 0.873798 14 6 0 0.063779 -0.798845 -1.200250 15 1 0 -0.343123 0.241536 -1.192849 16 1 0 -0.342496 -1.325887 -2.097563 17 6 0 1.603417 -0.781663 -1.228851 18 7 0 2.763145 -0.768721 -1.250395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627982 2.401269 2.967424 3.607252 8 H 2.086720 3.331921 3.607468 3.606370 4.147802 9 H 2.086720 2.628366 2.970745 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.105768 2.641001 2.392884 3.613429 2.999798 16 H 2.105780 3.364283 3.637625 4.171807 3.652039 17 C 2.476659 2.875990 3.235753 3.844618 2.475118 18 N 3.501206 3.645977 4.036000 4.548030 2.943860 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400564 2.968587 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969584 2.400437 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 2.615230 2.365585 2.958846 3.595251 3.364269 16 H 2.615603 2.960003 2.365566 3.595316 2.640653 17 C 3.776490 4.058495 4.058496 4.557058 2.876486 18 N 4.878123 5.177522 5.177671 5.583813 3.646664 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 3.638144 3.651480 4.171806 1.117146 0.000000 16 H 2.393588 2.997688 3.613763 1.117140 1.809785 17 C 3.238236 2.474576 3.844261 1.540000 2.199375 18 N 4.038988 2.943753 4.547501 2.700000 3.266930 16 17 18 16 H 0.000000 17 C 2.199413 0.000000 18 N 3.266977 1.160000 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7654946 1.7741865 1.7644671 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.4458345117 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.23D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.382238341 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67125 -14.51604 -10.48143 -10.42522 -10.41827 Alpha occ. eigenvalues -- -10.41826 -10.40782 -1.24785 -1.07750 -0.97407 Alpha occ. eigenvalues -- -0.95767 -0.95510 -0.83878 -0.75087 -0.73732 Alpha occ. eigenvalues -- -0.73115 -0.67219 -0.65469 -0.62566 -0.61061 Alpha occ. eigenvalues -- -0.60757 -0.59852 -0.59809 -0.59541 -0.52533 Alpha occ. eigenvalues -- -0.50980 -0.50280 Alpha virt. eigenvalues -- -0.17366 -0.14282 -0.12000 -0.07900 -0.07561 Alpha virt. eigenvalues -- -0.06888 -0.05358 -0.04244 -0.03050 -0.02845 Alpha virt. eigenvalues -- -0.02784 -0.02263 -0.01278 0.01257 0.01897 Alpha virt. eigenvalues -- 0.02813 0.03042 0.04056 0.18104 0.27930 Alpha virt. eigenvalues -- 0.28071 0.29258 0.29807 0.34573 0.37961 Alpha virt. eigenvalues -- 0.38862 0.41640 0.43940 0.48579 0.50324 Alpha virt. eigenvalues -- 0.52194 0.52706 0.54915 0.57709 0.59221 Alpha virt. eigenvalues -- 0.60227 0.61835 0.63541 0.64959 0.66490 Alpha virt. eigenvalues -- 0.68312 0.68747 0.70076 0.71740 0.72444 Alpha virt. eigenvalues -- 0.72882 0.75596 0.77530 0.79184 0.79839 Alpha virt. eigenvalues -- 0.81033 0.81777 0.99134 1.01907 1.10814 Alpha virt. eigenvalues -- 1.26681 1.26816 1.27780 1.28517 1.30220 Alpha virt. eigenvalues -- 1.32013 1.35588 1.38967 1.45470 1.49937 Alpha virt. eigenvalues -- 1.57488 1.62593 1.63552 1.63604 1.63920 Alpha virt. eigenvalues -- 1.67358 1.69279 1.69826 1.71898 1.75411 Alpha virt. eigenvalues -- 1.77370 1.82262 1.82986 1.83651 1.84571 Alpha virt. eigenvalues -- 1.87675 1.89658 1.90727 1.91398 1.92154 Alpha virt. eigenvalues -- 1.93488 1.93811 1.95902 1.96511 2.06518 Alpha virt. eigenvalues -- 2.09725 2.10359 2.17790 2.21477 2.23222 Alpha virt. eigenvalues -- 2.31183 2.41568 2.43773 2.45597 2.45988 Alpha virt. eigenvalues -- 2.46964 2.48582 2.51149 2.52633 2.52915 Alpha virt. eigenvalues -- 2.60503 2.66762 2.68261 2.69641 2.74815 Alpha virt. eigenvalues -- 2.74909 2.78723 2.79281 2.83107 2.92455 Alpha virt. eigenvalues -- 3.03340 3.07549 3.07861 3.11849 3.18053 Alpha virt. eigenvalues -- 3.23258 3.24985 3.25788 3.27250 3.35323 Alpha virt. eigenvalues -- 3.36319 3.91105 4.00084 4.06706 4.33396 Alpha virt. eigenvalues -- 4.34015 4.34723 4.52715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.789719 0.243570 -0.031336 -0.028892 -0.029156 0.249944 2 C 0.243570 4.962386 0.392373 0.393462 0.391428 -0.049538 3 H -0.031336 0.392373 0.496084 -0.022985 -0.021969 -0.003420 4 H -0.028892 0.393462 -0.022985 0.488211 -0.020377 -0.003556 5 H -0.029156 0.391428 -0.021969 -0.020377 0.465774 0.004205 6 C 0.249944 -0.049538 -0.003420 -0.003556 0.004205 4.924199 7 H -0.030058 -0.003668 0.003368 -0.000520 0.000046 0.393064 8 H -0.030058 0.004591 0.000023 0.000058 -0.000227 0.393058 9 H -0.028131 -0.003725 -0.000474 0.003122 0.000016 0.396270 10 C 0.243593 -0.050921 0.004503 -0.003974 -0.003598 -0.049534 11 H -0.031331 0.004503 -0.000249 0.000053 0.000062 -0.003417 12 H -0.029159 -0.003612 0.000062 -0.000441 0.002809 0.004205 13 H -0.028892 -0.003964 0.000053 0.003410 -0.000446 -0.003560 14 C 0.225438 -0.051658 -0.001542 0.004810 -0.007875 -0.051449 15 H -0.033136 -0.004158 0.003527 -0.000027 -0.000331 -0.002859 16 H -0.033137 0.004348 0.000023 -0.000189 0.000141 -0.002868 17 C -0.035098 -0.008825 -0.001419 0.000225 0.012196 0.004377 18 N -0.000409 -0.002116 -0.000022 0.000033 0.002673 -0.000056 7 8 9 10 11 12 1 N -0.030058 -0.030058 -0.028131 0.243593 -0.031331 -0.029159 2 C -0.003668 0.004591 -0.003725 -0.050921 0.004503 -0.003612 3 H 0.003368 0.000023 -0.000474 0.004503 -0.000249 0.000062 4 H -0.000520 0.000058 0.003122 -0.003974 0.000053 -0.000441 5 H 0.000046 -0.000227 0.000016 -0.003598 0.000062 0.002809 6 C 0.393064 0.393058 0.396270 -0.049534 -0.003417 0.004205 7 H 0.494357 -0.023724 -0.022382 0.004591 0.000024 -0.000227 8 H -0.023724 0.494368 -0.022383 -0.003683 0.003372 0.000046 9 H -0.022382 -0.022383 0.482288 -0.003711 -0.000479 0.000017 10 C 0.004591 -0.003683 -0.003711 4.962392 0.392365 0.391418 11 H 0.000024 0.003372 -0.000479 0.392365 0.496109 -0.021970 12 H -0.000227 0.000046 0.000017 0.391418 -0.021970 0.465775 13 H 0.000057 -0.000516 0.003119 0.393471 -0.022987 -0.020373 14 C -0.003398 -0.003388 0.004245 -0.051675 -0.001558 -0.007875 15 H 0.003836 -0.000556 -0.000019 0.004347 0.000022 0.000143 16 H -0.000554 0.003837 -0.000020 -0.004145 0.003525 -0.000335 17 C 0.000107 0.000108 -0.000223 -0.008840 -0.001405 0.012216 18 N 0.000001 0.000001 0.000000 -0.002116 -0.000021 0.002676 13 14 15 16 17 18 1 N -0.028892 0.225438 -0.033136 -0.033137 -0.035098 -0.000409 2 C -0.003964 -0.051658 -0.004158 0.004348 -0.008825 -0.002116 3 H 0.000053 -0.001542 0.003527 0.000023 -0.001419 -0.000022 4 H 0.003410 0.004810 -0.000027 -0.000189 0.000225 0.000033 5 H -0.000446 -0.007875 -0.000331 0.000141 0.012196 0.002673 6 C -0.003560 -0.051449 -0.002859 -0.002868 0.004377 -0.000056 7 H 0.000057 -0.003398 0.003836 -0.000554 0.000107 0.000001 8 H -0.000516 -0.003388 -0.000556 0.003837 0.000108 0.000001 9 H 0.003119 0.004245 -0.000019 -0.000020 -0.000223 0.000000 10 C 0.393471 -0.051675 0.004347 -0.004145 -0.008840 -0.002116 11 H -0.022987 -0.001558 0.000022 0.003525 -0.001405 -0.000021 12 H -0.020373 -0.007875 0.000143 -0.000335 0.012216 0.002676 13 H 0.488185 0.004810 -0.000189 -0.000027 0.000223 0.000033 14 C 0.004810 5.075178 0.384801 0.384797 0.258111 -0.065373 15 H -0.000189 0.384801 0.473556 -0.020861 -0.026312 -0.000292 16 H -0.000027 0.384797 -0.020861 0.473545 -0.026301 -0.000291 17 C 0.000223 0.258111 -0.026312 -0.026301 4.697402 0.775567 18 N 0.000033 -0.065373 -0.000292 -0.000291 0.775567 6.680554 Mulliken charges: 1 1 N -0.383470 2 C -0.214476 3 H 0.183401 4 H 0.187577 5 H 0.204628 6 C -0.199066 7 H 0.185080 8 H 0.185072 9 H 0.192469 10 C -0.214483 11 H 0.183381 12 H 0.204628 13 H 0.187590 14 C -0.096401 15 H 0.218510 16 H 0.218513 17 C 0.347889 18 N -0.390844 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.383470 2 C 0.361130 6 C 0.363555 10 C 0.361116 14 C 0.340622 17 C 0.347889 18 N -0.390844 Electronic spatial extent (au): = 1150.7398 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7812 Y= -7.2809 Z= 0.1981 Tot= 8.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6282 YY= -23.8359 ZZ= -34.8176 XY= 5.2696 XZ= 3.2203 YZ= -0.3378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8676 YY= 9.9246 ZZ= -1.0570 XY= 5.2696 XZ= 3.2203 YZ= -0.3378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.4796 YYY= 118.1794 ZZZ= 35.1807 XYY= -17.0628 XXY= 50.6207 XXZ= 22.4301 XZZ= -14.5893 YZZ= 45.9807 YYZ= 12.2945 XYZ= -2.5372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.5010 YYYY= -512.8393 ZZZZ= -256.4967 XXXY= 27.9379 XXXZ= 115.4509 YYYX= 3.7183 YYYZ= -28.9996 ZZZX= 87.9316 ZZZY= -26.8128 XXYY= -184.2311 XXZZ= -145.6125 YYZZ= -136.0716 XXYZ= -18.2108 YYXZ= 29.7227 ZZXY= 7.3095 N-N= 3.204458345117D+02 E-N=-1.339149967992D+03 KE= 3.037695317023D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002713624 -0.002969362 0.005148142 2 6 0.004374401 0.006009323 0.012274744 3 1 -0.005198658 0.014003768 -0.000049230 4 1 -0.005354772 -0.007227998 0.011273221 5 1 0.014107176 -0.000057461 0.000430400 6 6 -0.011095732 0.001772139 -0.003055209 7 1 -0.005139400 0.014091497 0.000361168 8 1 -0.005142498 -0.007348993 -0.012034327 9 1 -0.003774560 -0.006803924 0.011774180 10 6 0.004365639 -0.013641795 0.000926506 11 1 -0.005218655 -0.006961210 -0.012136158 12 1 0.014114514 -0.000347560 0.000252847 13 1 -0.005334498 -0.006139632 0.011906228 14 6 0.028958138 0.018394957 -0.031841910 15 1 0.009048609 -0.012562077 -0.001533720 16 1 0.009044014 0.007613753 0.010109879 17 6 -0.039176294 0.002431324 -0.004250039 18 7 -0.001291047 -0.000256751 0.000443277 ------------------------------------------------------------------- Cartesian Forces: Max 0.039176294 RMS 0.011168700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040363995 RMS 0.009352859 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04867 0.05172 0.05172 0.05172 0.05948 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06560 0.14614 0.14614 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22503 0.28519 0.31855 0.31856 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-2.13680755D-02 EMin= 7.65814487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05636946 RMS(Int)= 0.00053555 Iteration 2 RMS(Cart)= 0.00086193 RMS(Int)= 0.00009724 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00009724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02818 0.00000 0.07440 0.07440 2.85230 R2 2.77790 0.02515 0.00000 0.06640 0.06640 2.84430 R3 2.77790 0.02818 0.00000 0.07441 0.07441 2.85231 R4 2.77790 0.03166 0.00000 0.08360 0.08360 2.86149 R5 2.02201 0.01493 0.00000 0.03794 0.03794 2.05994 R6 2.02201 0.01440 0.00000 0.03657 0.03657 2.05858 R7 2.02201 0.01411 0.00000 0.03584 0.03584 2.05784 R8 2.02201 0.01500 0.00000 0.03810 0.03810 2.06011 R9 2.02201 0.01500 0.00000 0.03811 0.03811 2.06012 R10 2.02201 0.01408 0.00000 0.03577 0.03577 2.05777 R11 2.02201 0.01493 0.00000 0.03793 0.03793 2.05993 R12 2.02201 0.01411 0.00000 0.03585 0.03585 2.05786 R13 2.02201 0.01439 0.00000 0.03656 0.03656 2.05857 R14 2.11110 -0.01500 0.00000 -0.04414 -0.04414 2.06696 R15 2.11109 -0.01500 0.00000 -0.04413 -0.04413 2.06696 R16 2.91018 -0.04036 0.00000 -0.13167 -0.13167 2.77851 R17 2.19208 -0.00130 0.00000 -0.00100 -0.00100 2.19108 A1 1.91063 0.00032 0.00000 -0.00417 -0.00407 1.90656 A2 1.91063 -0.00123 0.00000 0.00044 0.00017 1.91081 A3 1.91063 0.00191 0.00000 0.01751 0.01731 1.92794 A4 1.91063 0.00033 0.00000 -0.00416 -0.00406 1.90657 A5 1.91063 -0.00324 0.00000 -0.02710 -0.02699 1.88364 A6 1.91063 0.00191 0.00000 0.01749 0.01729 1.92793 A7 1.91063 -0.00011 0.00000 -0.00048 -0.00049 1.91014 A8 1.91063 -0.00137 0.00000 -0.00851 -0.00852 1.90212 A9 1.91063 0.00082 0.00000 0.00537 0.00537 1.91601 A10 1.91063 0.00041 0.00000 0.00054 0.00052 1.91116 A11 1.91063 0.00001 0.00000 0.00204 0.00203 1.91266 A12 1.91063 0.00023 0.00000 0.00104 0.00105 1.91169 A13 1.91063 0.00048 0.00000 0.00331 0.00330 1.91393 A14 1.91063 0.00048 0.00000 0.00332 0.00331 1.91394 A15 1.91063 -0.00164 0.00000 -0.01040 -0.01040 1.90023 A16 1.91063 0.00002 0.00000 0.00283 0.00281 1.91344 A17 1.91063 0.00033 0.00000 0.00047 0.00047 1.91110 A18 1.91063 0.00033 0.00000 0.00047 0.00047 1.91111 A19 1.91063 -0.00011 0.00000 -0.00051 -0.00052 1.91011 A20 1.91063 0.00082 0.00000 0.00541 0.00541 1.91604 A21 1.91063 -0.00137 0.00000 -0.00853 -0.00853 1.90210 A22 1.91063 0.00002 0.00000 0.00207 0.00206 1.91269 A23 1.91063 0.00041 0.00000 0.00055 0.00053 1.91116 A24 1.91063 0.00023 0.00000 0.00101 0.00102 1.91165 A25 1.88829 0.00284 0.00000 0.01909 0.01880 1.90709 A26 1.88831 0.00284 0.00000 0.01909 0.01881 1.90712 A27 1.93230 0.00821 0.00000 0.03078 0.03056 1.96286 A28 1.88832 -0.00163 0.00000 -0.00231 -0.00267 1.88565 A29 1.93251 -0.00604 0.00000 -0.03252 -0.03273 1.89978 A30 1.93257 -0.00605 0.00000 -0.03257 -0.03278 1.89979 A31 3.14159 -0.00092 0.00000 -0.01313 -0.01313 3.12846 A32 3.14159 -0.00051 0.00000 -0.00731 -0.00731 3.13428 D1 -1.04914 0.00105 0.00000 0.00783 0.00786 -1.04128 D2 1.04526 0.00066 0.00000 0.00299 0.00302 1.04828 D3 3.13965 0.00060 0.00000 0.00234 0.00236 -3.14117 D4 3.13965 0.00121 0.00000 0.01522 0.01519 -3.12834 D5 -1.04914 0.00081 0.00000 0.01037 0.01036 -1.03878 D6 1.04526 0.00076 0.00000 0.00973 0.00970 1.05496 D7 1.04526 -0.00155 0.00000 -0.01720 -0.01720 1.02805 D8 3.13965 -0.00194 0.00000 -0.02204 -0.02204 3.11762 D9 -1.04914 -0.00200 0.00000 -0.02269 -0.02270 -1.07184 D10 1.04678 0.00024 0.00000 -0.00150 -0.00143 1.04535 D11 3.14118 0.00086 0.00000 0.00602 0.00611 -3.13590 D12 -1.04761 0.00055 0.00000 0.00227 0.00235 -1.04527 D13 3.14118 -0.00086 0.00000 -0.00607 -0.00615 3.13503 D14 -1.04761 -0.00024 0.00000 0.00146 0.00138 -1.04623 D15 1.04678 -0.00055 0.00000 -0.00229 -0.00237 1.04441 D16 -1.04762 -0.00031 0.00000 -0.00379 -0.00379 -1.05141 D17 1.04678 0.00031 0.00000 0.00373 0.00374 1.05052 D18 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14116 D19 3.14130 -0.00120 0.00000 -0.01501 -0.01499 3.12632 D20 -1.04749 -0.00075 0.00000 -0.00948 -0.00945 -1.05694 D21 1.04691 -0.00081 0.00000 -0.01015 -0.01013 1.03677 D22 1.04691 -0.00105 0.00000 -0.00762 -0.00765 1.03926 D23 3.14130 -0.00060 0.00000 -0.00209 -0.00211 3.13920 D24 -1.04749 -0.00065 0.00000 -0.00276 -0.00279 -1.05028 D25 -1.04749 0.00155 0.00000 0.01741 0.01742 -1.03007 D26 1.04691 0.00201 0.00000 0.02295 0.02296 1.06986 D27 3.14130 0.00195 0.00000 0.02228 0.02227 -3.11961 D28 -1.07378 0.00098 0.00000 0.01985 0.02004 -1.05374 D29 -3.11575 -0.00014 0.00000 0.00211 0.00222 -3.11353 D30 1.04678 0.00042 0.00000 0.01101 0.01116 1.05794 D31 1.02061 0.00056 0.00000 0.00886 0.00891 1.02952 D32 -1.02135 -0.00056 0.00000 -0.00888 -0.00892 -1.03027 D33 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D34 3.11501 0.00014 0.00000 -0.00212 -0.00223 3.11278 D35 1.07304 -0.00098 0.00000 -0.01986 -0.02005 1.05299 D36 -1.04761 -0.00042 0.00000 -0.01097 -0.01111 -1.05872 Item Value Threshold Converged? Maximum Force 0.040364 0.000002 NO RMS Force 0.009353 0.000001 NO Maximum Displacement 0.182975 0.000006 NO RMS Displacement 0.055952 0.000004 NO Predicted change in Energy=-1.140019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.408309 -1.496973 0.008964 2 6 0 0.073957 -0.792485 1.253679 3 1 0 -0.285950 0.236458 1.250763 4 1 0 -0.316034 -1.311680 2.128341 5 1 0 1.162534 -0.798400 1.282107 6 6 0 -1.913119 -1.481199 -0.018303 7 1 0 -2.269130 -0.450810 -0.020529 8 1 0 -2.269165 -1.993670 -0.912212 9 1 0 -2.286886 -1.992965 0.867222 10 6 0 0.073930 -2.927186 0.021198 11 1 0 -0.287729 -3.439660 -0.870332 12 1 0 1.162549 -2.948917 0.038492 13 1 0 -0.314387 -3.424479 0.909222 14 6 0 0.087770 -0.781648 -1.230040 15 1 0 -0.296594 0.242374 -1.233845 16 1 0 -0.295980 -1.290793 -2.118790 17 6 0 1.555597 -0.738376 -1.303971 18 7 0 2.713978 -0.712847 -1.347221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509371 0.000000 3 H 2.135842 1.090076 0.000000 4 H 2.129462 1.089353 1.779826 0.000000 5 H 2.139263 1.088964 1.780455 1.779251 0.000000 6 C 1.505140 2.457792 2.684875 2.680951 3.408361 7 H 2.134944 2.688942 2.453880 3.028750 3.687005 8 H 2.134961 3.409421 3.685793 3.677607 4.245028 9 H 2.124068 2.676580 3.020128 2.436971 3.673910 10 C 1.509375 2.464946 3.413208 2.683651 2.703087 11 H 2.135821 3.413177 4.244159 3.677110 3.703041 12 H 2.139301 2.704054 3.703291 3.038786 2.484210 13 H 2.129452 2.682695 3.676944 2.439297 3.035891 14 C 1.514237 2.483782 2.707506 3.423845 2.732450 15 H 2.140650 2.719563 2.484638 3.704020 3.089059 16 H 2.140669 3.429098 3.699524 4.247229 3.733070 17 C 2.481167 2.956308 3.296705 3.951259 2.616467 18 N 3.493246 3.706850 4.080474 4.649635 3.054122 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090169 1.781998 0.000000 9 H 1.088926 1.779511 1.779522 0.000000 10 C 2.457804 3.409415 2.689386 2.676187 0.000000 11 H 2.683917 3.685287 2.453309 3.018054 1.090070 12 H 3.408395 4.245050 3.686868 3.674131 1.088973 13 H 2.681900 3.678066 3.030840 2.437570 1.089348 14 C 2.441564 2.669710 2.669299 3.391871 2.483771 15 H 2.657330 2.417342 2.999063 3.656841 3.429072 16 H 2.657712 3.000265 2.417297 3.656913 2.719221 17 C 3.773157 4.044559 4.044507 4.588327 2.956737 18 N 4.875081 5.163346 5.163473 5.617036 3.707522 11 12 13 14 15 11 H 0.000000 12 H 1.780477 0.000000 13 H 1.779819 1.779233 0.000000 14 C 2.708397 2.731552 3.423847 0.000000 15 H 3.699945 3.732597 4.247219 1.093788 0.000000 16 H 2.485225 3.087158 3.704296 1.093786 1.770234 17 C 3.298913 2.615948 3.950976 1.470324 2.096998 18 N 4.083280 3.054037 4.649245 2.629721 3.160513 16 17 18 16 H 0.000000 17 C 2.097005 0.000000 18 N 3.160568 1.159470 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4952290 1.7470625 1.7304008 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9040545193 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.023715 0.012471 -0.021640 Rot= 0.999964 0.000004 -0.007336 -0.004233 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393251312 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000820839 -0.001078009 0.001866249 2 6 0.002117595 0.003221306 0.003930970 3 1 -0.000863235 0.000169700 -0.001285086 4 1 -0.000989593 -0.001279917 -0.000752208 5 1 0.000783082 -0.000843188 -0.001640665 6 6 -0.005992065 0.000312187 -0.000536064 7 1 0.001164971 0.000738618 0.000208124 8 1 0.001161091 -0.000549180 -0.000536033 9 1 0.000638856 -0.000435234 0.000751571 10 6 0.002110194 -0.005016940 -0.000821622 11 1 -0.000857616 0.001030943 -0.000791460 12 1 0.000780552 0.001843939 -0.000083714 13 1 -0.000993374 0.001288570 0.000731979 14 6 0.010755300 0.004515131 -0.007822288 15 1 -0.002059108 -0.000744316 0.002415609 16 1 -0.002059210 -0.001720969 0.001853541 17 6 -0.005114161 -0.001484092 0.002571365 18 7 0.000237560 0.000031452 -0.000060269 ------------------------------------------------------------------- Cartesian Forces: Max 0.010755300 RMS 0.002652958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038315 RMS 0.001371313 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.14D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7480D-01 Trust test= 9.66D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04868 0.05023 0.05253 0.05330 0.05711 Eigenvalues --- 0.06033 0.06038 0.06039 0.06116 0.06117 Eigenvalues --- 0.06123 0.06378 0.14470 0.14774 0.15742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16283 Eigenvalues --- 0.22579 0.27899 0.31855 0.32102 0.35314 Eigenvalues --- 0.35740 0.35740 0.36089 0.37212 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37852 1.27797 RFO step: Lambda=-9.25865210D-04 EMin= 7.65814383D-03 Quartic linear search produced a step of 0.03749. Iteration 1 RMS(Cart)= 0.01353680 RMS(Int)= 0.00013923 Iteration 2 RMS(Cart)= 0.00014420 RMS(Int)= 0.00007128 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85230 0.00114 0.00279 0.00387 0.00666 2.85895 R2 2.84430 0.00303 0.00249 0.00929 0.01178 2.85608 R3 2.85231 0.00113 0.00279 0.00386 0.00665 2.85896 R4 2.86149 0.00171 0.00313 0.00561 0.00874 2.87024 R5 2.05994 0.00045 0.00142 0.00155 0.00297 2.06291 R6 2.05858 0.00036 0.00137 0.00129 0.00266 2.06124 R7 2.05784 0.00074 0.00134 0.00235 0.00370 2.06154 R8 2.06011 0.00032 0.00143 0.00118 0.00261 2.06271 R9 2.06012 0.00032 0.00143 0.00119 0.00261 2.06273 R10 2.05777 0.00060 0.00134 0.00194 0.00328 2.06105 R11 2.05993 0.00045 0.00142 0.00154 0.00296 2.06290 R12 2.05786 0.00074 0.00134 0.00235 0.00369 2.06155 R13 2.05857 0.00036 0.00137 0.00129 0.00267 2.06123 R14 2.06696 0.00002 -0.00165 -0.00027 -0.00193 2.06503 R15 2.06696 0.00002 -0.00165 -0.00028 -0.00193 2.06502 R16 2.77851 -0.00504 -0.00494 -0.01924 -0.02417 2.75434 R17 2.19108 0.00024 -0.00004 0.00019 0.00015 2.19123 A1 1.90656 0.00015 -0.00015 0.00573 0.00557 1.91213 A2 1.91081 0.00039 0.00001 0.00214 0.00206 1.91286 A3 1.92794 -0.00054 0.00065 -0.00828 -0.00765 1.92029 A4 1.90657 0.00015 -0.00015 0.00573 0.00557 1.91214 A5 1.88364 0.00040 -0.00101 0.00327 0.00230 1.88593 A6 1.92793 -0.00054 0.00065 -0.00828 -0.00765 1.92027 A7 1.91014 -0.00140 -0.00002 -0.00899 -0.00907 1.90107 A8 1.90212 -0.00184 -0.00032 -0.01186 -0.01225 1.88986 A9 1.91601 -0.00202 0.00020 -0.01306 -0.01294 1.90307 A10 1.91116 0.00162 0.00002 0.01064 0.01060 1.92175 A11 1.91266 0.00172 0.00008 0.01104 0.01106 1.92372 A12 1.91169 0.00190 0.00004 0.01215 0.01210 1.92378 A13 1.91393 -0.00147 0.00012 -0.00944 -0.00936 1.90457 A14 1.91394 -0.00147 0.00012 -0.00941 -0.00932 1.90463 A15 1.90023 -0.00076 -0.00039 -0.00502 -0.00544 1.89479 A16 1.91344 0.00151 0.00011 0.00984 0.00990 1.92334 A17 1.91110 0.00109 0.00002 0.00699 0.00698 1.91808 A18 1.91111 0.00109 0.00002 0.00698 0.00697 1.91808 A19 1.91011 -0.00140 -0.00002 -0.00899 -0.00907 1.90104 A20 1.91604 -0.00202 0.00020 -0.01309 -0.01296 1.90308 A21 1.90210 -0.00183 -0.00032 -0.01184 -0.01223 1.88987 A22 1.91269 0.00172 0.00008 0.01105 0.01106 1.92375 A23 1.91116 0.00162 0.00002 0.01065 0.01061 1.92177 A24 1.91165 0.00190 0.00004 0.01214 0.01209 1.92374 A25 1.90709 -0.00325 0.00070 -0.02292 -0.02246 1.88463 A26 1.90712 -0.00326 0.00071 -0.02294 -0.02248 1.88464 A27 1.96286 -0.00331 0.00115 -0.01336 -0.01233 1.95053 A28 1.88565 0.00275 -0.00010 0.01327 0.01277 1.89842 A29 1.89978 0.00368 -0.00123 0.02370 0.02236 1.92214 A30 1.89979 0.00368 -0.00123 0.02368 0.02233 1.92213 A31 3.12846 0.00012 -0.00049 0.00245 0.00196 3.13042 A32 3.13428 0.00006 -0.00027 0.00120 0.00093 3.13521 D1 -1.04128 0.00009 0.00029 0.00494 0.00525 -1.03603 D2 1.04828 0.00011 0.00011 0.00537 0.00549 1.05377 D3 -3.14117 0.00009 0.00009 0.00505 0.00515 -3.13602 D4 -3.12834 -0.00042 0.00057 -0.00680 -0.00623 -3.13457 D5 -1.03878 -0.00039 0.00039 -0.00637 -0.00599 -1.04477 D6 1.05496 -0.00041 0.00036 -0.00669 -0.00633 1.04863 D7 1.02805 0.00035 -0.00064 0.00751 0.00686 1.03491 D8 3.11762 0.00038 -0.00083 0.00793 0.00710 3.12472 D9 -1.07184 0.00036 -0.00085 0.00761 0.00677 -1.06507 D10 1.04535 -0.00034 -0.00005 -0.00495 -0.00500 1.04035 D11 -3.13590 -0.00032 0.00023 -0.00460 -0.00436 -3.14026 D12 -1.04527 -0.00033 0.00009 -0.00477 -0.00468 -1.04994 D13 3.13503 0.00031 -0.00023 0.00454 0.00431 3.13933 D14 -1.04623 0.00034 0.00005 0.00489 0.00495 -1.04128 D15 1.04441 0.00033 -0.00009 0.00472 0.00463 1.04904 D16 -1.05141 -0.00001 -0.00014 -0.00020 -0.00035 -1.05176 D17 1.05052 0.00001 0.00014 0.00015 0.00029 1.05081 D18 3.14116 0.00000 0.00000 -0.00002 -0.00003 3.14113 D19 3.12632 0.00043 -0.00056 0.00742 0.00686 3.13318 D20 -1.05694 0.00042 -0.00035 0.00730 0.00694 -1.04999 D21 1.03677 0.00040 -0.00038 0.00696 0.00659 1.04337 D22 1.03926 -0.00008 -0.00029 -0.00432 -0.00462 1.03464 D23 3.13920 -0.00009 -0.00008 -0.00444 -0.00454 3.13466 D24 -1.05028 -0.00011 -0.00010 -0.00478 -0.00489 -1.05517 D25 -1.03007 -0.00034 0.00065 -0.00688 -0.00623 -1.03630 D26 1.06986 -0.00035 0.00086 -0.00700 -0.00615 1.06372 D27 -3.11961 -0.00037 0.00083 -0.00734 -0.00650 -3.12611 D28 -1.05374 -0.00035 0.00075 -0.00941 -0.00855 -1.06229 D29 -3.11353 0.00012 0.00008 0.00125 0.00128 -3.11225 D30 1.05794 -0.00011 0.00042 -0.00406 -0.00361 1.05433 D31 1.02952 -0.00023 0.00033 -0.00526 -0.00484 1.02468 D32 -1.03027 0.00023 -0.00033 0.00540 0.00499 -1.02529 D33 3.14120 0.00000 0.00000 0.00009 0.00009 3.14129 D34 3.11278 -0.00012 -0.00008 -0.00111 -0.00114 3.11164 D35 1.05299 0.00035 -0.00075 0.00955 0.00869 1.06168 D36 -1.05872 0.00012 -0.00042 0.00424 0.00380 -1.05492 Item Value Threshold Converged? Maximum Force 0.005038 0.000002 NO RMS Force 0.001371 0.000001 NO Maximum Displacement 0.057981 0.000006 NO RMS Displacement 0.013598 0.000004 NO Predicted change in Energy=-4.793319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.410495 -1.496989 0.009036 2 6 0 0.080449 -0.786758 1.251370 3 1 0 -0.285671 0.241591 1.239280 4 1 0 -0.309586 -1.313454 2.123277 5 1 0 1.171267 -0.798567 1.260401 6 6 0 -1.921512 -1.480608 -0.019313 7 1 0 -2.267943 -0.445502 -0.021221 8 1 0 -2.267997 -1.995669 -0.917170 9 1 0 -2.291049 -1.994088 0.869128 10 6 0 0.080446 -2.927999 0.015122 11 1 0 -0.286872 -3.432076 -0.880789 12 1 0 1.171290 -2.929929 0.028458 13 1 0 -0.308399 -3.419341 0.907946 14 6 0 0.091446 -0.780238 -1.232444 15 1 0 -0.306568 0.237373 -1.218585 16 1 0 -0.306065 -1.301427 -2.106789 17 6 0 1.547635 -0.748618 -1.286423 18 7 0 2.706657 -0.730958 -1.316539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512894 0.000000 3 H 2.133481 1.091646 0.000000 4 H 2.124591 1.090761 1.788907 0.000000 5 H 2.134404 1.090920 1.790264 1.789578 0.000000 6 C 1.511372 2.470610 2.688123 2.686437 3.415865 7 H 2.134631 2.692747 2.447521 3.031069 3.687191 8 H 2.134678 3.417488 3.685814 3.680368 4.243042 9 H 2.126817 2.688449 3.026022 2.441792 3.683748 10 C 1.512895 2.472493 3.417441 2.683877 2.697237 11 H 2.133456 3.417416 4.241524 3.676070 3.694081 12 H 2.134418 2.697894 3.694234 3.032203 2.461786 13 H 2.124595 2.683214 3.675966 2.431418 3.030197 14 C 1.518864 2.483846 2.701069 3.421405 2.716731 15 H 2.127408 2.701722 2.457958 3.684172 3.066357 16 H 2.127408 3.419285 3.684766 4.230085 3.711246 17 C 2.464253 2.931634 3.274248 3.923565 2.574968 18 N 3.472836 3.673450 4.053652 4.611871 3.000435 6 7 8 9 10 6 C 0.000000 7 H 1.091542 0.000000 8 H 1.091552 1.790459 0.000000 9 H 1.090663 1.786442 1.786447 0.000000 10 C 2.470620 3.417462 2.693249 2.688030 0.000000 11 H 2.687456 3.685529 2.447334 3.024359 1.091638 12 H 3.415880 4.243014 3.687241 3.683791 1.090926 13 H 2.687123 3.680609 3.032806 2.442080 1.090758 14 C 2.452388 2.673167 2.672759 3.400929 2.483831 15 H 2.645328 2.397288 2.987395 3.643642 3.419268 16 H 2.645625 2.988506 2.397153 3.643628 2.701414 17 C 3.765151 4.031283 4.031194 4.575269 2.931955 18 N 4.864640 5.148395 5.148414 5.599080 3.673866 11 12 13 14 15 11 H 0.000000 12 H 1.790284 0.000000 13 H 1.788910 1.789553 0.000000 14 C 2.701672 2.716083 3.421405 0.000000 15 H 3.685018 3.710928 4.230094 1.092767 0.000000 16 H 2.458274 3.064943 3.684318 1.092764 1.776742 17 C 3.275805 2.574619 3.923376 1.457532 2.101155 18 N 4.055506 3.000307 4.611540 2.617027 3.166510 16 17 18 16 H 0.000000 17 C 2.101143 0.000000 18 N 3.166453 1.159548 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4898707 1.7606876 1.7449325 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2560465103 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000895 -0.003750 0.006352 Rot= 0.999999 0.000010 0.001484 0.000877 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393714717 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000894464 -0.000914184 0.001581354 2 6 0.000297058 0.000503154 0.001397736 3 1 0.000150895 -0.000775331 -0.000038015 4 1 0.000263602 0.000417972 -0.000503260 5 1 -0.000855607 -0.000025291 0.000006772 6 6 -0.001258950 0.000057187 -0.000092099 7 1 0.000425351 -0.000650001 0.000067549 8 1 0.000424629 0.000264866 0.000597811 9 1 0.000399154 0.000277819 -0.000479313 10 6 0.000296891 -0.001462953 0.000265860 11 1 0.000156292 0.000422308 0.000650396 12 1 -0.000854512 0.000003887 0.000031918 13 1 0.000257433 0.000226484 -0.000616797 14 6 0.000195988 0.001188191 -0.002056990 15 1 -0.000579820 0.000434990 -0.000039128 16 1 -0.000579202 -0.000182687 -0.000398468 17 6 0.002073462 0.000298258 -0.000525822 18 7 0.000081799 -0.000084670 0.000150495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073462 RMS 0.000709162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521046 RMS 0.000552620 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.63D-04 DEPred=-4.79D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 8.4853D-01 2.4149D-01 Trust test= 9.67D-01 RLast= 8.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04858 Eigenvalues --- 0.04867 0.05161 0.05296 0.05325 0.05865 Eigenvalues --- 0.06121 0.06155 0.06156 0.06197 0.06232 Eigenvalues --- 0.06233 0.06450 0.14015 0.14493 0.14864 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16165 Eigenvalues --- 0.22997 0.29011 0.31855 0.32248 0.34643 Eigenvalues --- 0.35740 0.35869 0.36814 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37341 0.41059 1.27795 RFO step: Lambda=-8.46941423D-05 EMin= 7.65791856D-03 Quartic linear search produced a step of -0.03425. Iteration 1 RMS(Cart)= 0.00403367 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85895 0.00072 -0.00023 0.00288 0.00266 2.86161 R2 2.85608 0.00001 -0.00040 0.00154 0.00113 2.85721 R3 2.85896 0.00072 -0.00023 0.00289 0.00266 2.86162 R4 2.87024 0.00352 -0.00030 0.01068 0.01038 2.88061 R5 2.06291 -0.00078 -0.00010 -0.00158 -0.00168 2.06123 R6 2.06124 -0.00070 -0.00009 -0.00140 -0.00149 2.05974 R7 2.06154 -0.00085 -0.00013 -0.00169 -0.00182 2.05972 R8 2.06271 -0.00075 -0.00009 -0.00154 -0.00163 2.06108 R9 2.06273 -0.00075 -0.00009 -0.00154 -0.00163 2.06110 R10 2.06105 -0.00066 -0.00011 -0.00123 -0.00134 2.05972 R11 2.06290 -0.00078 -0.00010 -0.00158 -0.00168 2.06122 R12 2.06155 -0.00085 -0.00013 -0.00169 -0.00182 2.05974 R13 2.06123 -0.00070 -0.00009 -0.00141 -0.00150 2.05974 R14 2.06503 0.00062 0.00007 0.00152 0.00159 2.06662 R15 2.06502 0.00062 0.00007 0.00152 0.00159 2.06661 R16 2.75434 0.00217 0.00083 0.00420 0.00502 2.75936 R17 2.19123 0.00008 -0.00001 0.00007 0.00007 2.19129 A1 1.91213 -0.00010 -0.00019 -0.00182 -0.00201 1.91013 A2 1.91286 -0.00003 -0.00007 0.00055 0.00047 1.91334 A3 1.92029 0.00017 0.00026 0.00204 0.00230 1.92259 A4 1.91214 -0.00010 -0.00019 -0.00180 -0.00199 1.91015 A5 1.88593 -0.00011 -0.00008 -0.00108 -0.00116 1.88477 A6 1.92027 0.00017 0.00026 0.00206 0.00232 1.92259 A7 1.90107 -0.00017 0.00031 -0.00221 -0.00190 1.89917 A8 1.88986 0.00015 0.00042 -0.00054 -0.00012 1.88975 A9 1.90307 0.00001 0.00044 -0.00127 -0.00083 1.90224 A10 1.92175 -0.00003 -0.00036 0.00072 0.00036 1.92212 A11 1.92372 0.00009 -0.00038 0.00183 0.00146 1.92518 A12 1.92378 -0.00005 -0.00041 0.00135 0.00094 1.92473 A13 1.90457 -0.00020 0.00032 -0.00219 -0.00187 1.90270 A14 1.90463 -0.00020 0.00032 -0.00218 -0.00186 1.90276 A15 1.89479 -0.00021 0.00019 -0.00209 -0.00191 1.89288 A16 1.92334 0.00024 -0.00034 0.00291 0.00257 1.92591 A17 1.91808 0.00018 -0.00024 0.00171 0.00147 1.91955 A18 1.91808 0.00018 -0.00024 0.00171 0.00147 1.91954 A19 1.90104 -0.00017 0.00031 -0.00221 -0.00190 1.89914 A20 1.90308 0.00001 0.00044 -0.00124 -0.00080 1.90228 A21 1.88987 0.00015 0.00042 -0.00056 -0.00014 1.88974 A22 1.92375 0.00009 -0.00038 0.00183 0.00145 1.92520 A23 1.92177 -0.00003 -0.00036 0.00072 0.00036 1.92213 A24 1.92374 -0.00005 -0.00041 0.00135 0.00094 1.92468 A25 1.88463 -0.00032 0.00077 -0.00472 -0.00395 1.88068 A26 1.88464 -0.00032 0.00077 -0.00470 -0.00393 1.88071 A27 1.95053 0.00059 0.00042 0.00193 0.00236 1.95289 A28 1.89842 -0.00006 -0.00044 -0.00132 -0.00176 1.89666 A29 1.92214 0.00004 -0.00077 0.00420 0.00344 1.92558 A30 1.92213 0.00004 -0.00076 0.00419 0.00343 1.92556 A31 3.13042 -0.00034 -0.00007 -0.00646 -0.00652 3.12389 A32 3.13521 -0.00018 -0.00003 -0.00343 -0.00346 3.13175 D1 -1.03603 -0.00002 -0.00018 0.00017 -0.00001 -1.03605 D2 1.05377 -0.00007 -0.00019 -0.00055 -0.00074 1.05303 D3 -3.13602 -0.00003 -0.00018 0.00003 -0.00015 -3.13617 D4 -3.13457 0.00019 0.00021 0.00316 0.00338 -3.13120 D5 -1.04477 0.00015 0.00021 0.00244 0.00265 -1.04212 D6 1.04863 0.00019 0.00022 0.00302 0.00324 1.05187 D7 1.03491 -0.00011 -0.00023 -0.00104 -0.00127 1.03364 D8 3.12472 -0.00016 -0.00024 -0.00175 -0.00200 3.12272 D9 -1.06507 -0.00012 -0.00023 -0.00118 -0.00141 -1.06648 D10 1.04035 0.00006 0.00017 0.00037 0.00054 1.04089 D11 -3.14026 0.00011 0.00015 0.00127 0.00141 -3.13885 D12 -1.04994 0.00008 0.00016 0.00082 0.00098 -1.04897 D13 3.13933 -0.00011 -0.00015 -0.00119 -0.00134 3.13799 D14 -1.04128 -0.00006 -0.00017 -0.00030 -0.00047 -1.04175 D15 1.04904 -0.00008 -0.00016 -0.00074 -0.00090 1.04813 D16 -1.05176 -0.00002 0.00001 -0.00040 -0.00038 -1.05214 D17 1.05081 0.00003 -0.00001 0.00050 0.00049 1.05130 D18 3.14113 0.00000 0.00000 0.00005 0.00005 3.14119 D19 3.13318 -0.00019 -0.00024 -0.00263 -0.00287 3.13031 D20 -1.04999 -0.00018 -0.00024 -0.00248 -0.00272 -1.05271 D21 1.04337 -0.00014 -0.00023 -0.00190 -0.00213 1.04124 D22 1.03464 0.00002 0.00016 0.00037 0.00053 1.03517 D23 3.13466 0.00003 0.00016 0.00052 0.00068 3.13534 D24 -1.05517 0.00007 0.00017 0.00110 0.00127 -1.05390 D25 -1.03630 0.00012 0.00021 0.00155 0.00177 -1.03453 D26 1.06372 0.00012 0.00021 0.00170 0.00191 1.06563 D27 -3.12611 0.00016 0.00022 0.00228 0.00251 -3.12360 D28 -1.06229 -0.00011 0.00029 -0.00158 -0.00128 -1.06358 D29 -3.11225 0.00030 -0.00004 0.00501 0.00496 -3.10730 D30 1.05433 0.00009 0.00012 0.00171 0.00183 1.05616 D31 1.02468 -0.00021 0.00017 -0.00325 -0.00308 1.02159 D32 -1.02529 0.00020 -0.00017 0.00333 0.00316 -1.02213 D33 3.14129 0.00000 0.00000 0.00004 0.00003 3.14133 D34 3.11164 -0.00030 0.00004 -0.00489 -0.00485 3.10679 D35 1.06168 0.00011 -0.00030 0.00169 0.00139 1.06307 D36 -1.05492 -0.00009 -0.00013 -0.00160 -0.00174 -1.05666 Item Value Threshold Converged? Maximum Force 0.003521 0.000002 NO RMS Force 0.000553 0.000001 NO Maximum Displacement 0.016059 0.000006 NO RMS Displacement 0.004032 0.000004 NO Predicted change in Energy=-4.291958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.408939 -1.497312 0.009578 2 6 0 0.079358 -0.787109 1.254680 3 1 0 -0.288243 0.239748 1.240957 4 1 0 -0.312380 -1.314163 2.124616 5 1 0 1.169205 -0.798580 1.265183 6 6 0 -1.920545 -1.480657 -0.019183 7 1 0 -2.264589 -0.445665 -0.020745 8 1 0 -2.264692 -1.996041 -0.916704 9 1 0 -2.288210 -1.994041 0.869220 10 6 0 0.079328 -2.930718 0.017110 11 1 0 -0.289062 -3.432503 -0.878564 12 1 0 1.169194 -2.934146 0.031409 13 1 0 -0.311669 -3.420277 0.909007 14 6 0 0.093605 -0.777767 -1.236761 15 1 0 -0.309711 0.238622 -1.220482 16 1 0 -0.309293 -1.300363 -2.108849 17 6 0 1.552242 -0.743820 -1.294921 18 7 0 2.711435 -0.728464 -1.320808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514299 0.000000 3 H 2.132660 1.090758 0.000000 4 H 2.125147 1.089970 1.787757 0.000000 5 H 2.134317 1.089958 1.789655 1.788727 0.000000 6 C 1.511971 2.470496 2.685546 2.685105 3.414876 7 H 2.133147 2.690238 2.442873 3.027868 3.683626 8 H 2.133201 3.416284 3.682472 3.677785 4.241013 9 H 2.125413 2.685264 3.021237 2.437654 3.679624 10 C 1.514304 2.475205 3.418298 2.684821 2.700284 11 H 2.132636 3.418271 4.240024 3.675187 3.695910 12 H 2.134356 2.700723 3.696043 3.033302 2.466342 13 H 2.125142 2.684393 3.675122 2.431752 3.032020 14 C 1.524355 2.491499 2.705593 3.428032 2.723430 15 H 2.129873 2.707383 2.461533 3.687930 3.072704 16 H 2.129895 3.424588 3.686948 4.233488 3.717773 17 C 2.472995 2.944780 3.284124 3.936412 2.589179 18 N 3.478188 3.682989 4.061791 4.621412 3.011767 6 7 8 9 10 6 C 0.000000 7 H 1.090677 0.000000 8 H 1.090688 1.790645 0.000000 9 H 1.089955 1.786076 1.786080 0.000000 10 C 2.470523 3.416265 2.690735 2.684900 0.000000 11 H 2.685140 3.682359 2.442947 3.020019 1.090749 12 H 3.414920 4.241006 3.683820 3.679588 1.089966 13 H 2.685544 3.677860 3.029185 2.437713 1.089966 14 C 2.456288 2.673961 2.673610 3.404045 2.491505 15 H 2.644584 2.393567 2.984619 3.642265 3.424573 16 H 2.644871 2.985610 2.393483 3.642279 2.707173 17 C 3.772358 4.034926 4.034860 4.582099 2.945068 18 N 4.869831 5.150821 5.150911 5.603067 3.683468 11 12 13 14 15 11 H 0.000000 12 H 1.789671 0.000000 13 H 1.787756 1.788702 0.000000 14 C 2.705987 2.723072 3.428035 0.000000 15 H 3.687072 3.717641 4.233470 1.093607 0.000000 16 H 2.461713 3.071787 3.688020 1.093604 1.776984 17 C 3.285236 2.589094 3.936354 1.460191 2.106562 18 N 4.063298 3.011981 4.621373 2.619642 3.173743 16 17 18 16 H 0.000000 17 C 2.106545 0.000000 18 N 3.173779 1.159583 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4773006 1.7546708 1.7381735 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8673223427 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001938 0.001101 -0.001942 Rot= 1.000000 0.000003 -0.000177 -0.000101 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393757453 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000217811 -0.000544060 0.000941552 2 6 0.000107769 0.000048891 -0.000161923 3 1 0.000098662 -0.000181479 0.000071923 4 1 0.000100211 0.000115162 -0.000119548 5 1 -0.000190840 0.000045368 0.000061142 6 6 0.000053450 0.000109875 -0.000188308 7 1 -0.000038611 -0.000232058 0.000006555 8 1 -0.000038900 0.000108726 0.000205202 9 1 0.000039224 0.000101914 -0.000174025 10 6 0.000105596 0.000116293 -0.000120881 11 1 0.000101807 0.000029010 0.000191271 12 1 -0.000191262 -0.000075244 -0.000005767 13 1 0.000096438 0.000045246 -0.000161233 14 6 0.000061573 0.000438841 -0.000769823 15 1 0.000054344 0.000007323 -0.000031939 16 1 0.000051115 0.000024060 -0.000021532 17 6 -0.000248842 -0.000164032 0.000294947 18 7 0.000056080 0.000006163 -0.000017614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941552 RMS 0.000225420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645045 RMS 0.000133123 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.27D-05 DEPred=-4.29D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7644D-02 Trust test= 9.96D-01 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.04841 Eigenvalues --- 0.04867 0.05155 0.05334 0.05527 0.05857 Eigenvalues --- 0.06122 0.06166 0.06167 0.06217 0.06241 Eigenvalues --- 0.06245 0.06764 0.14165 0.14489 0.14925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16100 0.16163 Eigenvalues --- 0.22520 0.28711 0.31855 0.32412 0.34673 Eigenvalues --- 0.35740 0.35752 0.37031 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37608 0.37965 1.27789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.12269363D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99905 0.00095 Iteration 1 RMS(Cart)= 0.00175568 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 -0.00007 0.00000 0.00011 0.00011 2.86172 R2 2.85721 -0.00001 0.00000 0.00017 0.00017 2.85738 R3 2.86162 -0.00007 0.00000 0.00011 0.00010 2.86172 R4 2.88061 0.00059 -0.00001 0.00262 0.00261 2.88322 R5 2.06123 -0.00021 0.00000 -0.00065 -0.00065 2.06058 R6 2.05974 -0.00019 0.00000 -0.00059 -0.00059 2.05916 R7 2.05972 -0.00019 0.00000 -0.00062 -0.00062 2.05910 R8 2.06108 -0.00021 0.00000 -0.00066 -0.00065 2.06043 R9 2.06110 -0.00021 0.00000 -0.00066 -0.00065 2.06045 R10 2.05972 -0.00020 0.00000 -0.00061 -0.00061 2.05910 R11 2.06122 -0.00020 0.00000 -0.00065 -0.00065 2.06057 R12 2.05974 -0.00019 0.00000 -0.00062 -0.00062 2.05912 R13 2.05974 -0.00019 0.00000 -0.00059 -0.00059 2.05915 R14 2.06662 -0.00001 0.00000 0.00005 0.00005 2.06667 R15 2.06661 -0.00001 0.00000 0.00005 0.00005 2.06666 R16 2.75936 -0.00021 0.00000 -0.00052 -0.00053 2.75883 R17 2.19129 0.00006 0.00000 0.00005 0.00005 2.19134 A1 1.91013 0.00005 0.00000 0.00082 0.00083 1.91095 A2 1.91334 0.00000 0.00000 0.00008 0.00008 1.91342 A3 1.92259 -0.00005 0.00000 -0.00077 -0.00077 1.92182 A4 1.91015 0.00005 0.00000 0.00082 0.00082 1.91098 A5 1.88477 -0.00001 0.00000 -0.00017 -0.00017 1.88460 A6 1.92259 -0.00005 0.00000 -0.00077 -0.00077 1.92182 A7 1.89917 0.00009 0.00000 0.00037 0.00037 1.89954 A8 1.88975 0.00004 0.00000 0.00014 0.00014 1.88989 A9 1.90224 0.00009 0.00000 0.00042 0.00042 1.90266 A10 1.92212 -0.00006 0.00000 -0.00032 -0.00032 1.92180 A11 1.92518 -0.00008 0.00000 -0.00027 -0.00027 1.92491 A12 1.92473 -0.00007 0.00000 -0.00032 -0.00033 1.92440 A13 1.90270 0.00014 0.00000 0.00071 0.00071 1.90341 A14 1.90276 0.00014 0.00000 0.00071 0.00071 1.90348 A15 1.89288 -0.00001 0.00000 -0.00036 -0.00036 1.89252 A16 1.92591 -0.00011 0.00000 -0.00021 -0.00021 1.92570 A17 1.91955 -0.00007 0.00000 -0.00042 -0.00042 1.91913 A18 1.91954 -0.00007 0.00000 -0.00042 -0.00042 1.91913 A19 1.89914 0.00009 0.00000 0.00037 0.00037 1.89952 A20 1.90228 0.00009 0.00000 0.00041 0.00041 1.90270 A21 1.88974 0.00004 0.00000 0.00015 0.00015 1.88988 A22 1.92520 -0.00008 0.00000 -0.00027 -0.00027 1.92493 A23 1.92213 -0.00006 0.00000 -0.00032 -0.00032 1.92182 A24 1.92468 -0.00007 0.00000 -0.00032 -0.00032 1.92436 A25 1.88068 0.00018 0.00000 0.00064 0.00065 1.88133 A26 1.88071 0.00018 0.00000 0.00064 0.00064 1.88135 A27 1.95289 -0.00065 0.00000 -0.00290 -0.00290 1.94999 A28 1.89666 -0.00004 0.00000 0.00043 0.00043 1.89709 A29 1.92558 0.00016 0.00000 0.00063 0.00062 1.92620 A30 1.92556 0.00017 0.00000 0.00064 0.00064 1.92620 A31 3.12389 0.00004 0.00001 0.00022 0.00022 3.12412 A32 3.13175 0.00001 0.00000 -0.00003 -0.00002 3.13172 D1 -1.03605 0.00004 0.00000 0.00144 0.00144 -1.03461 D2 1.05303 0.00004 0.00000 0.00135 0.00135 1.05438 D3 -3.13617 0.00003 0.00000 0.00129 0.00129 -3.13488 D4 -3.13120 -0.00005 0.00000 -0.00013 -0.00014 -3.13133 D5 -1.04212 -0.00005 0.00000 -0.00022 -0.00022 -1.04234 D6 1.05187 -0.00006 0.00000 -0.00028 -0.00028 1.05158 D7 1.03364 0.00004 0.00000 0.00126 0.00127 1.03491 D8 3.12272 0.00004 0.00000 0.00118 0.00118 3.12390 D9 -1.06648 0.00003 0.00000 0.00112 0.00112 -1.06536 D10 1.04089 -0.00005 0.00000 -0.00078 -0.00078 1.04010 D11 -3.13885 -0.00001 0.00000 -0.00018 -0.00018 -3.13903 D12 -1.04897 -0.00003 0.00000 -0.00048 -0.00048 -1.04945 D13 3.13799 0.00002 0.00000 0.00033 0.00033 3.13832 D14 -1.04175 0.00005 0.00000 0.00093 0.00093 -1.04082 D15 1.04813 0.00003 0.00000 0.00063 0.00063 1.04877 D16 -1.05214 -0.00002 0.00000 -0.00023 -0.00023 -1.05237 D17 1.05130 0.00002 0.00000 0.00037 0.00037 1.05167 D18 3.14119 0.00000 0.00000 0.00007 0.00007 3.14126 D19 3.13031 0.00005 0.00000 0.00049 0.00049 3.13080 D20 -1.05271 0.00006 0.00000 0.00062 0.00063 -1.05209 D21 1.04124 0.00005 0.00000 0.00057 0.00057 1.04181 D22 1.03517 -0.00004 0.00000 -0.00108 -0.00108 1.03409 D23 3.13534 -0.00003 0.00000 -0.00094 -0.00094 3.13439 D24 -1.05390 -0.00004 0.00000 -0.00100 -0.00100 -1.05490 D25 -1.03453 -0.00003 0.00000 -0.00091 -0.00091 -1.03544 D26 1.06563 -0.00003 0.00000 -0.00077 -0.00077 1.06486 D27 -3.12360 -0.00003 0.00000 -0.00083 -0.00083 -3.12443 D28 -1.06358 0.00004 0.00000 0.00021 0.00021 -1.06336 D29 -3.10730 -0.00010 0.00000 -0.00096 -0.00097 -3.10826 D30 1.05616 -0.00003 0.00000 -0.00039 -0.00039 1.05577 D31 1.02159 0.00007 0.00000 0.00066 0.00066 1.02225 D32 -1.02213 -0.00007 0.00000 -0.00051 -0.00052 -1.02265 D33 3.14133 0.00000 0.00000 0.00006 0.00006 3.14139 D34 3.10679 0.00010 0.00000 0.00110 0.00111 3.10790 D35 1.06307 -0.00004 0.00000 -0.00007 -0.00007 1.06300 D36 -1.05666 0.00003 0.00000 0.00051 0.00051 -1.05615 Item Value Threshold Converged? Maximum Force 0.000645 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.008991 0.000006 NO RMS Displacement 0.001756 0.000004 NO Predicted change in Energy=-3.415384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409649 -1.497377 0.009723 2 6 0 0.079872 -0.786675 1.254129 3 1 0 -0.288247 0.239642 1.241211 4 1 0 -0.310110 -1.313669 2.124501 5 1 0 1.169411 -0.797197 1.263559 6 6 0 -1.921344 -1.480759 -0.019010 7 1 0 -2.266044 -0.446350 -0.020340 8 1 0 -2.266130 -1.996182 -0.915842 9 1 0 -2.288501 -1.994004 0.869286 10 6 0 0.079869 -2.930419 0.016467 11 1 0 -0.288718 -3.432530 -0.878527 12 1 0 1.169422 -2.933367 0.029773 13 1 0 -0.309668 -3.420505 0.908333 14 6 0 0.093060 -0.777124 -1.237828 15 1 0 -0.309492 0.239598 -1.221742 16 1 0 -0.309179 -1.299640 -2.110300 17 6 0 1.551596 -0.745215 -1.292598 18 7 0 2.710886 -0.731486 -1.316050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514356 0.000000 3 H 2.132729 1.090415 0.000000 4 H 2.125075 1.089659 1.787024 0.000000 5 H 2.134429 1.089630 1.788938 1.788001 0.000000 6 C 1.512059 2.471336 2.686064 2.686752 3.415407 7 H 2.133487 2.691360 2.444132 3.029566 3.684270 8 H 2.133541 3.416930 3.682907 3.679066 4.241497 9 H 2.124987 2.686064 3.021344 2.439765 3.680347 10 C 1.514359 2.475368 3.418303 2.685103 2.700551 11 H 2.132704 3.418279 4.240063 3.675352 3.695897 12 H 2.134463 2.700824 3.695993 3.033203 2.466870 13 H 2.125068 2.684842 3.675315 2.432658 3.032425 14 C 1.525734 2.492010 2.706444 3.428656 2.723209 15 H 2.131577 2.708279 2.463044 3.689171 3.072266 16 H 2.131593 3.425474 3.688150 4.234824 3.717741 17 C 2.471491 2.941684 3.282552 3.932640 2.585092 18 N 3.475918 3.678465 4.059245 4.615491 3.005802 6 7 8 9 10 6 C 0.000000 7 H 1.090331 0.000000 8 H 1.090342 1.789945 0.000000 9 H 1.089631 1.785265 1.785269 0.000000 10 C 2.471361 3.416908 2.691785 2.685768 0.000000 11 H 2.685823 3.682876 2.444309 3.020487 1.090406 12 H 3.415448 4.241485 3.684497 3.680274 1.089638 13 H 2.687021 3.679054 3.030520 2.439715 1.089655 14 C 2.457324 2.675268 2.674987 3.404785 2.492009 15 H 2.646556 2.396245 2.986758 3.643879 3.425459 16 H 2.646766 2.987533 2.396154 3.643870 2.708123 17 C 3.771519 4.035138 4.035083 4.580345 2.941895 18 N 4.868396 5.150729 5.150759 5.600314 3.678745 11 12 13 14 15 11 H 0.000000 12 H 1.788951 0.000000 13 H 1.787024 1.787981 0.000000 14 C 2.706664 2.723004 3.428652 0.000000 15 H 3.688191 3.717685 4.234805 1.093632 0.000000 16 H 2.463108 3.071683 3.689202 1.093630 1.777299 17 C 3.283271 2.585098 3.932629 1.459913 2.106781 18 N 4.060134 3.005933 4.615458 2.619393 3.174048 16 17 18 16 H 0.000000 17 C 2.106777 0.000000 18 N 3.174024 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4756693 1.7563659 1.7396843 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8925054881 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000067 -0.000560 0.000879 Rot= 1.000000 0.000006 0.000228 0.000146 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393760959 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000141482 -0.000190943 0.000330980 2 6 -0.000065005 -0.000068264 -0.000230440 3 1 -0.000008287 0.000028313 0.000017656 4 1 -0.000008429 -0.000019888 0.000033643 5 1 0.000017100 0.000001935 0.000015043 6 6 0.000263370 -0.000001590 0.000003966 7 1 -0.000013361 0.000020802 -0.000000794 8 1 -0.000013287 -0.000011071 -0.000017441 9 1 -0.000048061 -0.000012652 0.000024430 10 6 -0.000065562 0.000233431 -0.000054163 11 1 -0.000006249 -0.000029500 -0.000016522 12 1 0.000016220 -0.000014436 0.000007463 13 1 -0.000010987 -0.000019399 0.000033029 14 6 0.000005789 0.000123123 -0.000210984 15 1 0.000034114 -0.000041048 0.000032734 16 1 0.000034095 -0.000007451 0.000052129 17 6 0.000014420 0.000010275 -0.000025292 18 7 -0.000004397 -0.000001636 0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330980 RMS 0.000090119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189005 RMS 0.000044034 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.51D-06 DEPred=-3.42D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-03 DXNew= 8.4853D-01 2.0819D-02 Trust test= 1.03D+00 RLast= 6.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00762 0.00766 0.00766 0.00766 0.04814 Eigenvalues --- 0.04867 0.05114 0.05335 0.05530 0.05874 Eigenvalues --- 0.06126 0.06162 0.06166 0.06217 0.06239 Eigenvalues --- 0.06243 0.06688 0.14009 0.14488 0.14846 Eigenvalues --- 0.15641 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16112 0.16137 Eigenvalues --- 0.22087 0.28087 0.31855 0.32041 0.34510 Eigenvalues --- 0.35543 0.35740 0.37082 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37899 0.41813 1.27801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.92373978D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02731 -0.02123 -0.00607 Iteration 1 RMS(Cart)= 0.00019380 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 -0.00018 0.00002 -0.00053 -0.00051 2.86121 R2 2.85738 -0.00019 0.00001 -0.00053 -0.00052 2.85685 R3 2.86172 -0.00018 0.00002 -0.00052 -0.00051 2.86122 R4 2.88322 0.00019 0.00013 0.00064 0.00077 2.88399 R5 2.06058 0.00003 -0.00003 0.00005 0.00002 2.06060 R6 2.05916 0.00004 -0.00003 0.00008 0.00005 2.05921 R7 2.05910 0.00002 -0.00003 0.00002 -0.00001 2.05909 R8 2.06043 0.00002 -0.00003 0.00003 0.00000 2.06043 R9 2.06045 0.00002 -0.00003 0.00003 0.00000 2.06045 R10 2.05910 0.00004 -0.00002 0.00009 0.00006 2.05917 R11 2.06057 0.00003 -0.00003 0.00005 0.00002 2.06059 R12 2.05912 0.00002 -0.00003 0.00002 -0.00001 2.05911 R13 2.05915 0.00004 -0.00003 0.00008 0.00005 2.05920 R14 2.06667 -0.00005 0.00001 -0.00016 -0.00015 2.06652 R15 2.06666 -0.00005 0.00001 -0.00016 -0.00015 2.06651 R16 2.75883 0.00001 0.00002 0.00000 0.00002 2.75885 R17 2.19134 -0.00001 0.00000 0.00000 0.00000 2.19134 A1 1.91095 0.00000 0.00001 0.00004 0.00005 1.91100 A2 1.91342 0.00002 0.00001 0.00021 0.00021 1.91363 A3 1.92182 -0.00001 -0.00001 -0.00009 -0.00010 1.92172 A4 1.91098 0.00000 0.00001 0.00004 0.00005 1.91102 A5 1.88460 0.00000 -0.00001 -0.00010 -0.00011 1.88449 A6 1.92182 0.00000 -0.00001 -0.00009 -0.00010 1.92172 A7 1.89954 0.00002 0.00000 0.00019 0.00019 1.89973 A8 1.88989 0.00000 0.00000 -0.00005 -0.00005 1.88984 A9 1.90266 0.00002 0.00001 0.00013 0.00014 1.90280 A10 1.92180 -0.00001 -0.00001 -0.00009 -0.00010 1.92170 A11 1.92491 -0.00001 0.00000 -0.00003 -0.00003 1.92488 A12 1.92440 -0.00001 0.00000 -0.00014 -0.00014 1.92426 A13 1.90341 0.00000 0.00001 0.00002 0.00003 1.90344 A14 1.90348 0.00000 0.00001 0.00002 0.00003 1.90350 A15 1.89252 0.00005 -0.00002 0.00034 0.00032 1.89284 A16 1.92570 -0.00001 0.00001 -0.00010 -0.00009 1.92561 A17 1.91913 -0.00002 0.00000 -0.00013 -0.00014 1.91900 A18 1.91913 -0.00002 0.00000 -0.00013 -0.00014 1.91899 A19 1.89952 0.00002 0.00000 0.00019 0.00019 1.89971 A20 1.90270 0.00002 0.00001 0.00013 0.00014 1.90283 A21 1.88988 0.00000 0.00000 -0.00005 -0.00005 1.88983 A22 1.92493 -0.00001 0.00000 -0.00004 -0.00004 1.92489 A23 1.92182 -0.00001 -0.00001 -0.00010 -0.00010 1.92172 A24 1.92436 -0.00001 0.00000 -0.00013 -0.00013 1.92423 A25 1.88133 -0.00003 -0.00001 -0.00014 -0.00014 1.88118 A26 1.88135 -0.00003 -0.00001 -0.00014 -0.00014 1.88121 A27 1.94999 0.00005 -0.00006 0.00002 -0.00005 1.94994 A28 1.89709 0.00004 0.00000 0.00038 0.00038 1.89747 A29 1.92620 -0.00001 0.00004 -0.00005 -0.00001 1.92619 A30 1.92620 -0.00001 0.00004 -0.00006 -0.00002 1.92618 A31 3.12412 -0.00001 -0.00003 -0.00015 -0.00018 3.12393 A32 3.13172 0.00000 -0.00002 -0.00002 -0.00004 3.13168 D1 -1.03461 0.00001 0.00004 0.00045 0.00048 -1.03412 D2 1.05438 0.00001 0.00003 0.00041 0.00044 1.05483 D3 -3.13488 0.00000 0.00003 0.00029 0.00033 -3.13455 D4 -3.13133 0.00000 0.00002 0.00025 0.00027 -3.13106 D5 -1.04234 0.00000 0.00001 0.00022 0.00023 -1.04211 D6 1.05158 0.00000 0.00001 0.00010 0.00011 1.05169 D7 1.03491 0.00000 0.00003 0.00029 0.00032 1.03523 D8 3.12390 0.00000 0.00002 0.00026 0.00028 3.12418 D9 -1.06536 -0.00001 0.00002 0.00014 0.00016 -1.06520 D10 1.04010 0.00000 -0.00002 -0.00002 -0.00004 1.04006 D11 -3.13903 -0.00001 0.00000 -0.00012 -0.00012 -3.13915 D12 -1.04945 -0.00001 -0.00001 -0.00007 -0.00008 -1.04953 D13 3.13832 0.00001 0.00000 0.00027 0.00027 3.13860 D14 -1.04082 0.00000 0.00002 0.00017 0.00020 -1.04062 D15 1.04877 0.00001 0.00001 0.00022 0.00024 1.04900 D16 -1.05237 0.00000 -0.00001 0.00013 0.00012 -1.05226 D17 1.05167 0.00000 0.00001 0.00003 0.00004 1.05171 D18 3.14126 0.00000 0.00000 0.00008 0.00008 3.14134 D19 3.13080 0.00000 0.00000 -0.00003 -0.00004 3.13076 D20 -1.05209 0.00001 0.00000 0.00011 0.00011 -1.05197 D21 1.04181 0.00000 0.00000 0.00000 0.00000 1.04181 D22 1.03409 -0.00001 -0.00003 -0.00023 -0.00025 1.03384 D23 3.13439 0.00000 -0.00002 -0.00008 -0.00010 3.13429 D24 -1.05490 0.00000 -0.00002 -0.00019 -0.00021 -1.05511 D25 -1.03544 0.00000 -0.00001 -0.00007 -0.00009 -1.03553 D26 1.06486 0.00001 -0.00001 0.00007 0.00006 1.06492 D27 -3.12443 0.00000 -0.00001 -0.00004 -0.00005 -3.12448 D28 -1.06336 0.00001 0.00000 0.00027 0.00027 -1.06310 D29 -3.10826 0.00000 0.00000 -0.00003 -0.00003 -3.10829 D30 1.05577 0.00001 0.00000 0.00013 0.00013 1.05590 D31 1.02225 0.00001 0.00000 0.00020 0.00020 1.02245 D32 -1.02265 -0.00001 0.00001 -0.00010 -0.00009 -1.02274 D33 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 D34 3.10790 0.00000 0.00000 0.00013 0.00013 3.10803 D35 1.06300 -0.00001 0.00001 -0.00017 -0.00016 1.06284 D36 -1.05615 -0.00001 0.00000 -0.00001 -0.00001 -1.05616 Item Value Threshold Converged? Maximum Force 0.000189 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.000703 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-2.767314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409693 -1.497481 0.009913 2 6 0 0.079759 -0.786740 1.253998 3 1 0 -0.288619 0.239498 1.241336 4 1 0 -0.309934 -1.313891 2.124441 5 1 0 1.169296 -0.796962 1.263411 6 6 0 -1.921108 -1.480813 -0.018912 7 1 0 -2.265802 -0.446400 -0.020384 8 1 0 -2.265883 -1.996255 -0.915741 9 1 0 -2.288676 -1.993935 0.869326 10 6 0 0.079759 -2.930263 0.016461 11 1 0 -0.288885 -3.432491 -0.878457 12 1 0 1.169306 -2.933347 0.029734 13 1 0 -0.309686 -3.420401 0.908373 14 6 0 0.093097 -0.777020 -1.237986 15 1 0 -0.309354 0.239656 -1.221644 16 1 0 -0.309127 -1.299664 -2.110291 17 6 0 1.551643 -0.745184 -1.292784 18 7 0 2.710939 -0.731563 -1.316047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514088 0.000000 3 H 2.132640 1.090425 0.000000 4 H 2.124826 1.089688 1.786993 0.000000 5 H 2.134289 1.089625 1.788924 1.787934 0.000000 6 C 1.511782 2.470933 2.685650 2.686580 3.415056 7 H 2.133268 2.691011 2.443696 3.029561 3.683874 8 H 2.133320 3.416538 3.682546 3.678868 4.241163 9 H 2.125003 2.686034 3.021066 2.439917 3.680437 10 C 1.514091 2.475114 3.418100 2.684791 2.700546 11 H 2.132619 3.418079 4.239932 3.675093 3.695931 12 H 2.134325 2.700714 3.696007 3.032917 2.467002 13 H 2.124819 2.684640 3.675074 2.432326 3.032469 14 C 1.526143 2.492039 2.706668 3.428787 2.723158 15 H 2.131770 2.708081 2.463067 3.689146 3.071886 16 H 2.131785 3.425312 3.688203 4.234756 3.717568 17 C 2.471803 2.941814 3.282975 3.932725 2.585151 18 N 3.476081 3.678489 4.059620 4.615380 3.005752 6 7 8 9 10 6 C 0.000000 7 H 1.090333 0.000000 8 H 1.090345 1.789892 0.000000 9 H 1.089663 1.785209 1.785214 0.000000 10 C 2.470956 3.416517 2.691358 2.685810 0.000000 11 H 2.685520 3.682558 2.443908 3.020489 1.090417 12 H 3.415096 4.241154 3.684099 3.680360 1.089632 13 H 2.686734 3.678813 3.030229 2.439823 1.089683 14 C 2.457333 2.675120 2.674913 3.405068 2.492041 15 H 2.646570 2.396120 2.986785 3.644009 3.425303 16 H 2.646727 2.987365 2.396056 3.644001 2.707980 17 C 3.771459 4.034992 4.034953 4.580628 2.941961 18 N 4.868244 5.150535 5.150577 5.600499 3.678718 11 12 13 14 15 11 H 0.000000 12 H 1.788932 0.000000 13 H 1.786992 1.787917 0.000000 14 C 2.706787 2.723065 3.428783 0.000000 15 H 3.688205 3.717570 4.234736 1.093555 0.000000 16 H 2.463083 3.071545 3.689154 1.093552 1.777413 17 C 3.283418 2.585206 3.932738 1.459923 2.106722 18 N 4.060227 3.005929 4.615416 2.619400 3.174011 16 17 18 16 H 0.000000 17 C 2.106710 0.000000 18 N 3.174013 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762533 1.7563841 1.7396888 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9005337961 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000037 -0.000003 -0.000037 Rot= 1.000000 0.000003 -0.000004 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761330 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000053911 -0.000066419 0.000114974 2 6 -0.000032980 -0.000045456 -0.000104228 3 1 -0.000007593 0.000020857 0.000006390 4 1 -0.000002800 -0.000006870 0.000028690 5 1 0.000023492 0.000002086 0.000009148 6 6 0.000119017 0.000007266 -0.000012219 7 1 -0.000017523 0.000020892 -0.000001632 8 1 -0.000017614 -0.000010094 -0.000017903 9 1 -0.000017492 -0.000009229 0.000018277 10 6 -0.000033574 0.000112641 -0.000011508 11 1 -0.000006424 -0.000015885 -0.000015288 12 1 0.000022990 -0.000009292 0.000004094 13 1 -0.000004622 -0.000021425 0.000019840 14 6 0.000030025 0.000039985 -0.000071476 15 1 0.000004488 -0.000007230 0.000019037 16 1 0.000002783 -0.000012779 0.000015757 17 6 -0.000006823 0.000000971 0.000000058 18 7 -0.000001438 -0.000000017 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119017 RMS 0.000037927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069448 RMS 0.000017613 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.72D-07 DEPred=-2.77D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00751 0.00766 0.00766 0.00766 0.04810 Eigenvalues --- 0.04872 0.04910 0.05337 0.05476 0.05876 Eigenvalues --- 0.06120 0.06161 0.06195 0.06215 0.06238 Eigenvalues --- 0.06243 0.06631 0.12775 0.14346 0.14489 Eigenvalues --- 0.14969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16045 0.16113 0.16600 Eigenvalues --- 0.22639 0.26932 0.31122 0.31856 0.32941 Eigenvalues --- 0.34743 0.35740 0.37060 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37266 Eigenvalues --- 0.37991 0.39207 1.27799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.01709252D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55225 -0.56026 0.00073 0.00728 Iteration 1 RMS(Cart)= 0.00015333 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86121 -0.00007 -0.00030 -0.00003 -0.00033 2.86088 R2 2.85685 -0.00007 -0.00030 -0.00003 -0.00033 2.85653 R3 2.86122 -0.00007 -0.00030 -0.00003 -0.00033 2.86088 R4 2.88399 0.00005 0.00033 0.00008 0.00041 2.88441 R5 2.06060 0.00002 0.00003 0.00003 0.00006 2.06066 R6 2.05921 0.00003 0.00005 0.00004 0.00009 2.05930 R7 2.05909 0.00002 0.00001 0.00005 0.00006 2.05916 R8 2.06043 0.00002 0.00002 0.00005 0.00007 2.06050 R9 2.06045 0.00002 0.00002 0.00005 0.00007 2.06052 R10 2.05917 0.00003 0.00005 0.00003 0.00008 2.05925 R11 2.06059 0.00002 0.00003 0.00003 0.00006 2.06065 R12 2.05911 0.00002 0.00001 0.00005 0.00006 2.05917 R13 2.05920 0.00003 0.00005 0.00004 0.00009 2.05929 R14 2.06652 -0.00001 -0.00009 0.00005 -0.00004 2.06648 R15 2.06651 -0.00001 -0.00009 0.00006 -0.00004 2.06648 R16 2.75885 -0.00001 -0.00002 -0.00001 -0.00004 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91100 0.00000 0.00003 0.00007 0.00010 1.91110 A2 1.91363 0.00000 0.00011 -0.00002 0.00009 1.91372 A3 1.92172 0.00000 -0.00007 -0.00001 -0.00007 1.92165 A4 1.91102 0.00000 0.00003 0.00006 0.00010 1.91112 A5 1.88449 -0.00001 -0.00005 -0.00010 -0.00016 1.88434 A6 1.92172 0.00000 -0.00006 0.00000 -0.00006 1.92166 A7 1.89973 0.00000 0.00011 -0.00004 0.00008 1.89981 A8 1.88984 0.00001 -0.00003 0.00016 0.00013 1.88997 A9 1.90280 0.00001 0.00008 0.00004 0.00012 1.90292 A10 1.92170 -0.00001 -0.00006 -0.00006 -0.00012 1.92159 A11 1.92488 -0.00001 -0.00002 -0.00003 -0.00006 1.92482 A12 1.92426 -0.00001 -0.00008 -0.00007 -0.00015 1.92411 A13 1.90344 0.00001 0.00002 0.00011 0.00014 1.90358 A14 1.90350 0.00001 0.00002 0.00011 0.00014 1.90364 A15 1.89284 0.00001 0.00019 -0.00010 0.00009 1.89293 A16 1.92561 -0.00001 -0.00007 -0.00004 -0.00011 1.92550 A17 1.91900 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A18 1.91899 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A19 1.89971 0.00001 0.00012 -0.00004 0.00008 1.89979 A20 1.90283 0.00001 0.00008 0.00005 0.00012 1.90296 A21 1.88983 0.00001 -0.00003 0.00016 0.00013 1.88996 A22 1.92489 -0.00001 -0.00003 -0.00004 -0.00006 1.92483 A23 1.92172 -0.00001 -0.00006 -0.00006 -0.00012 1.92160 A24 1.92423 -0.00001 -0.00008 -0.00006 -0.00014 1.92409 A25 1.88118 -0.00002 -0.00006 -0.00015 -0.00020 1.88098 A26 1.88121 -0.00002 -0.00006 -0.00014 -0.00020 1.88101 A27 1.94994 0.00002 -0.00002 0.00004 0.00002 1.94996 A28 1.89747 0.00002 0.00022 0.00006 0.00027 1.89774 A29 1.92619 0.00000 -0.00004 0.00008 0.00005 1.92624 A30 1.92618 0.00000 -0.00004 0.00010 0.00006 1.92624 A31 3.12393 0.00001 -0.00006 0.00022 0.00017 3.12410 A32 3.13168 0.00000 0.00000 0.00004 0.00005 3.13172 D1 -1.03412 0.00001 0.00026 0.00014 0.00039 -1.03373 D2 1.05483 0.00001 0.00024 0.00014 0.00038 1.05520 D3 -3.13455 0.00000 0.00017 0.00017 0.00035 -3.13421 D4 -3.13106 0.00000 0.00013 0.00003 0.00016 -3.13091 D5 -1.04211 0.00000 0.00011 0.00003 0.00014 -1.04197 D6 1.05169 0.00000 0.00004 0.00007 0.00011 1.05180 D7 1.03523 0.00000 0.00018 0.00005 0.00022 1.03545 D8 3.12418 0.00000 0.00016 0.00004 0.00020 3.12438 D9 -1.06520 0.00000 0.00009 0.00008 0.00017 -1.06503 D10 1.04006 0.00000 -0.00002 -0.00001 -0.00003 1.04003 D11 -3.13915 0.00000 -0.00007 0.00008 0.00000 -3.13915 D12 -1.04953 0.00000 -0.00005 0.00003 -0.00001 -1.04954 D13 3.13860 0.00000 0.00016 0.00005 0.00021 3.13880 D14 -1.04062 0.00000 0.00011 0.00013 0.00024 -1.04038 D15 1.04900 0.00000 0.00013 0.00009 0.00022 1.04922 D16 -1.05226 0.00000 0.00007 0.00002 0.00009 -1.05216 D17 1.05171 0.00000 0.00002 0.00011 0.00012 1.05184 D18 3.14134 0.00000 0.00004 0.00006 0.00011 3.14144 D19 3.13076 0.00000 0.00000 0.00009 0.00009 3.13085 D20 -1.05197 0.00000 0.00008 0.00006 0.00013 -1.05184 D21 1.04181 0.00000 0.00001 0.00010 0.00011 1.04192 D22 1.03384 0.00000 -0.00014 -0.00001 -0.00015 1.03369 D23 3.13429 0.00000 -0.00005 -0.00005 -0.00011 3.13418 D24 -1.05511 0.00000 -0.00012 -0.00001 -0.00013 -1.05524 D25 -1.03553 0.00000 -0.00005 0.00008 0.00002 -1.03551 D26 1.06492 0.00000 0.00003 0.00004 0.00006 1.06499 D27 -3.12448 0.00000 -0.00004 0.00008 0.00004 -3.12444 D28 -1.06310 0.00000 0.00015 -0.00002 0.00014 -1.06296 D29 -3.10829 0.00000 -0.00004 0.00007 0.00003 -3.10826 D30 1.05590 0.00000 0.00006 0.00001 0.00007 1.05597 D31 1.02245 0.00000 0.00013 0.00000 0.00012 1.02258 D32 -1.02274 0.00000 -0.00007 0.00008 0.00001 -1.02272 D33 3.14145 0.00000 0.00003 0.00003 0.00006 3.14151 D34 3.10803 0.00000 0.00010 0.00001 0.00011 3.10814 D35 1.06284 0.00000 -0.00010 0.00010 0.00000 1.06284 D36 -1.05616 0.00000 0.00000 0.00004 0.00004 -1.05611 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-7.686821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409723 -1.497557 0.010062 2 6 0 0.079692 -0.786823 1.253949 3 1 0 -0.288863 0.239386 1.241424 4 1 0 -0.309749 -1.313981 2.124557 5 1 0 1.169265 -0.796806 1.263360 6 6 0 -1.920961 -1.480782 -0.018976 7 1 0 -2.265733 -0.446356 -0.020587 8 1 0 -2.265801 -1.996292 -0.915785 9 1 0 -2.288800 -1.993790 0.869268 10 6 0 0.079708 -2.930161 0.016508 11 1 0 -0.288892 -3.432421 -0.878448 12 1 0 1.169287 -2.933353 0.029828 13 1 0 -0.309696 -3.420518 0.908373 14 6 0 0.093144 -0.776982 -1.238007 15 1 0 -0.309303 0.239669 -1.221406 16 1 0 -0.309175 -1.299746 -2.110171 17 6 0 1.551670 -0.745192 -1.292856 18 7 0 2.710961 -0.731551 -1.316350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513911 0.000000 3 H 2.132565 1.090456 0.000000 4 H 2.124803 1.089734 1.786984 0.000000 5 H 2.134248 1.089659 1.788942 1.787907 0.000000 6 C 1.511610 2.470735 2.685392 2.686738 3.414924 7 H 2.133245 2.690981 2.443548 3.029899 3.683822 8 H 2.133296 3.416416 3.682403 3.679044 4.241123 9 H 2.124950 2.685983 3.020815 2.440191 3.680529 10 C 1.513915 2.474906 3.417937 2.684695 2.700552 11 H 2.132545 3.417918 4.239814 3.675087 3.695949 12 H 2.134285 2.700607 3.696003 3.032788 2.467070 13 H 2.124793 2.684659 3.675086 2.432406 3.032690 14 C 1.526361 2.492011 2.706752 3.428925 2.723099 15 H 2.131795 2.707837 2.462914 3.689078 3.071564 16 H 2.131812 3.425143 3.688160 4.234752 3.717451 17 C 2.471986 2.941882 3.283219 3.932825 2.585177 18 N 3.476321 3.678732 4.060033 4.615599 3.005993 6 7 8 9 10 6 C 0.000000 7 H 1.090370 0.000000 8 H 1.090382 1.789883 0.000000 9 H 1.089706 1.785196 1.785202 0.000000 10 C 2.470756 3.416395 2.691225 2.685855 0.000000 11 H 2.685375 3.682446 2.443773 3.020563 1.090448 12 H 3.414964 4.241115 3.684033 3.680462 1.089666 13 H 2.686769 3.678952 3.030234 2.440069 1.089729 14 C 2.457233 2.675019 2.674914 3.405126 2.492021 15 H 2.646362 2.395874 2.986772 3.643852 3.425139 16 H 2.646455 2.987098 2.395855 3.643853 2.707812 17 C 3.771344 4.034915 4.034913 4.580719 2.941972 18 N 4.868186 5.150517 5.150552 5.600695 3.678844 11 12 13 14 15 11 H 0.000000 12 H 1.788945 0.000000 13 H 1.786982 1.787893 0.000000 14 C 2.706768 2.723128 3.428923 0.000000 15 H 3.688127 3.717510 4.234729 1.093535 0.000000 16 H 2.462896 3.071501 3.689076 1.093532 1.777555 17 C 3.283383 2.585297 3.932870 1.459903 2.106722 18 N 4.060244 3.006142 4.615659 2.619383 3.174000 16 17 18 16 H 0.000000 17 C 2.106722 0.000000 18 N 3.173991 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765821 1.7563649 1.7396468 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9042877009 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000036 0.000005 -0.000067 Rot= 1.000000 0.000003 -0.000012 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761407 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002465 0.000003159 -0.000005308 2 6 -0.000005063 -0.000001400 -0.000002617 3 1 -0.000000544 0.000003066 0.000001427 4 1 -0.000000828 -0.000000702 0.000000839 5 1 0.000003297 -0.000000548 -0.000001303 6 6 -0.000001667 -0.000002268 0.000004218 7 1 0.000000831 0.000002914 -0.000000870 8 1 0.000000734 -0.000001407 -0.000002123 9 1 -0.000002310 0.000000207 0.000001393 10 6 -0.000005282 0.000002649 0.000000467 11 1 -0.000000059 -0.000002724 -0.000001906 12 1 0.000002874 0.000001170 0.000000626 13 1 -0.000001984 -0.000000221 0.000001069 14 6 0.000014997 -0.000003889 0.000008561 15 1 0.000000060 -0.000000036 -0.000001235 16 1 0.000000226 0.000001089 -0.000000520 17 6 -0.000007807 -0.000000089 -0.000005524 18 7 0.000000061 -0.000000968 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014997 RMS 0.000003424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008626 RMS 0.000001867 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.66D-08 DEPred=-7.69D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.40D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00741 0.00766 0.00766 0.00766 0.04768 Eigenvalues --- 0.04866 0.05086 0.05338 0.05483 0.05877 Eigenvalues --- 0.06121 0.06159 0.06202 0.06214 0.06237 Eigenvalues --- 0.06241 0.06695 0.12934 0.14297 0.14489 Eigenvalues --- 0.14985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16047 0.16117 0.16788 Eigenvalues --- 0.22039 0.26301 0.31399 0.31855 0.32951 Eigenvalues --- 0.34763 0.35740 0.36906 0.37188 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37251 Eigenvalues --- 0.37287 0.38175 1.27798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92974 0.11825 -0.05493 0.00555 0.00139 Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86088 0.00000 -0.00001 0.00000 -0.00001 2.86087 R2 2.85653 0.00000 0.00000 0.00001 0.00001 2.85654 R3 2.86088 0.00000 -0.00001 0.00000 -0.00001 2.86088 R4 2.88441 0.00000 -0.00002 0.00001 -0.00001 2.88440 R5 2.06066 0.00000 0.00000 0.00000 0.00001 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R8 2.06050 0.00000 0.00000 0.00000 0.00001 2.06051 R9 2.06052 0.00000 0.00000 0.00000 0.00001 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00001 2.05925 R11 2.06065 0.00000 0.00000 0.00000 0.00001 2.06066 R12 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 -0.00001 0.00001 0.00000 2.06648 R15 2.06648 0.00000 -0.00001 0.00001 0.00000 2.06648 R16 2.75882 -0.00001 0.00000 -0.00003 -0.00003 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91110 0.00000 -0.00001 0.00000 -0.00001 1.91109 A2 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91372 A3 1.92165 0.00000 0.00000 -0.00001 -0.00001 1.92164 A4 1.91112 0.00000 -0.00001 0.00000 -0.00001 1.91111 A5 1.88434 0.00000 0.00001 0.00002 0.00003 1.88437 A6 1.92166 0.00000 0.00000 -0.00001 0.00000 1.92165 A7 1.89981 0.00000 0.00000 0.00002 0.00002 1.89983 A8 1.88997 0.00000 -0.00001 0.00001 0.00000 1.88997 A9 1.90292 0.00000 0.00000 -0.00001 -0.00002 1.90290 A10 1.92159 0.00000 0.00001 -0.00001 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90358 0.00000 -0.00001 0.00000 -0.00001 1.90357 A14 1.90364 0.00000 -0.00001 0.00000 -0.00001 1.90363 A15 1.89293 0.00000 0.00001 0.00000 0.00001 1.89295 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91887 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A19 1.89979 0.00000 0.00000 0.00002 0.00002 1.89980 A20 1.90296 0.00000 0.00000 -0.00001 -0.00002 1.90294 A21 1.88996 0.00000 -0.00001 0.00001 0.00000 1.88996 A22 1.92483 0.00000 0.00000 -0.00001 0.00000 1.92483 A23 1.92160 0.00000 0.00000 -0.00001 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00001 -0.00001 0.00000 1.88098 A26 1.88101 0.00000 0.00001 -0.00001 0.00000 1.88101 A27 1.94996 0.00001 0.00001 0.00001 0.00002 1.94998 A28 1.89774 0.00000 0.00000 -0.00002 -0.00002 1.89772 A29 1.92624 0.00000 -0.00001 0.00001 0.00000 1.92624 A30 1.92624 0.00000 -0.00001 0.00001 -0.00001 1.92623 A31 3.12410 0.00000 -0.00001 -0.00007 -0.00008 3.12402 A32 3.13172 0.00000 0.00000 0.00000 0.00000 3.13173 D1 -1.03373 0.00000 -0.00001 0.00003 0.00002 -1.03371 D2 1.05520 0.00000 -0.00001 0.00004 0.00003 1.05523 D3 -3.13421 0.00000 -0.00002 0.00004 0.00002 -3.13419 D4 -3.13091 0.00000 0.00000 0.00004 0.00004 -3.13087 D5 -1.04197 0.00000 0.00000 0.00005 0.00005 -1.04193 D6 1.05180 0.00000 0.00000 0.00004 0.00004 1.05184 D7 1.03545 0.00000 -0.00001 0.00006 0.00005 1.03550 D8 3.12438 0.00000 -0.00001 0.00006 0.00006 3.12444 D9 -1.06503 0.00000 -0.00001 0.00006 0.00005 -1.06498 D10 1.04003 0.00000 0.00000 0.00005 0.00005 1.04009 D11 -3.13915 0.00000 -0.00001 0.00005 0.00004 -3.13910 D12 -1.04954 0.00000 0.00000 0.00005 0.00005 -1.04950 D13 3.13880 0.00000 0.00000 0.00004 0.00004 3.13884 D14 -1.04038 0.00000 -0.00001 0.00004 0.00003 -1.04035 D15 1.04922 0.00000 -0.00001 0.00004 0.00003 1.04926 D16 -1.05216 0.00000 0.00000 0.00004 0.00004 -1.05212 D17 1.05184 0.00000 -0.00001 0.00005 0.00004 1.05187 D18 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D19 3.13085 0.00000 -0.00001 0.00004 0.00003 3.13089 D20 -1.05184 0.00000 0.00000 0.00004 0.00003 -1.05180 D21 1.04192 0.00000 -0.00001 0.00003 0.00003 1.04195 D22 1.03369 0.00000 0.00001 0.00005 0.00005 1.03374 D23 3.13418 0.00000 0.00001 0.00004 0.00005 3.13423 D24 -1.05524 0.00000 0.00000 0.00004 0.00004 -1.05520 D25 -1.03551 0.00000 0.00000 0.00002 0.00002 -1.03549 D26 1.06499 0.00000 0.00000 0.00002 0.00002 1.06501 D27 -3.12444 0.00000 0.00000 0.00002 0.00001 -3.12442 D28 -1.06296 0.00000 0.00000 0.00000 0.00001 -1.06296 D29 -3.10826 0.00000 0.00000 0.00003 0.00003 -3.10824 D30 1.05597 0.00000 0.00000 0.00002 0.00002 1.05599 D31 1.02258 0.00000 0.00000 0.00001 0.00001 1.02259 D32 -1.02272 0.00000 -0.00001 0.00004 0.00003 -1.02269 D33 3.14151 0.00000 0.00000 0.00003 0.00003 3.14153 D34 3.10814 0.00000 0.00000 0.00002 0.00002 3.10816 D35 1.06284 0.00000 -0.00001 0.00005 0.00004 1.06288 D36 -1.05611 0.00000 0.00000 0.00004 0.00003 -1.05608 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.058469D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409728 -1.497551 0.010052 2 6 0 0.079688 -0.786823 1.253939 3 1 0 -0.288888 0.239384 1.241454 4 1 0 -0.309716 -1.314012 2.124548 5 1 0 1.169266 -0.796785 1.263316 6 6 0 -1.920970 -1.480789 -0.018965 7 1 0 -2.265740 -0.446359 -0.020614 8 1 0 -2.265808 -1.996337 -0.915756 9 1 0 -2.288807 -1.993764 0.869302 10 6 0 0.079704 -2.930151 0.016501 11 1 0 -0.288857 -3.432423 -0.878470 12 1 0 1.169288 -2.933323 0.029856 13 1 0 -0.309723 -3.420514 0.908355 14 6 0 0.093156 -0.776978 -1.238005 15 1 0 -0.309276 0.239680 -1.221400 16 1 0 -0.309183 -1.299718 -2.110175 17 6 0 1.551667 -0.745210 -1.292885 18 7 0 2.710959 -0.731585 -1.316308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513908 0.000000 3 H 2.132579 1.090460 0.000000 4 H 2.124801 1.089736 1.786988 0.000000 5 H 2.134237 1.089664 1.788949 1.787913 0.000000 6 C 1.511613 2.470729 2.685393 2.686745 3.414918 7 H 2.133243 2.690991 2.443564 3.029945 3.683822 8 H 2.133294 3.416409 3.682420 3.679036 4.241110 9 H 2.124965 2.685968 3.020782 2.440185 3.680527 10 C 1.513912 2.474896 3.417941 2.684663 2.700545 11 H 2.132560 3.417922 4.239840 3.675080 3.695938 12 H 2.134274 2.700568 3.695986 3.032714 2.467026 13 H 2.124791 2.684660 3.675084 2.432380 3.032715 14 C 1.526356 2.492000 2.706782 3.428917 2.723052 15 H 2.131791 2.707823 2.462939 3.689082 3.071507 16 H 2.131809 3.425134 3.688179 4.234747 3.717417 17 C 2.471989 2.941899 3.283283 3.932827 2.585160 18 N 3.476294 3.678697 4.060051 4.615538 3.005915 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 H 1.090385 1.789891 0.000000 9 H 1.089709 1.785202 1.785208 0.000000 10 C 2.470750 3.416388 2.691196 2.685877 0.000000 11 H 2.685408 3.682467 2.443782 3.020637 1.090453 12 H 3.414957 4.241103 3.684021 3.680471 1.089670 13 H 2.686740 3.678938 3.030170 2.440065 1.089731 14 C 2.457257 2.675022 2.674956 3.405152 2.492011 15 H 2.646397 2.395890 2.986839 3.643879 3.425132 16 H 2.646470 2.987073 2.395891 3.643885 2.707821 17 C 3.771360 4.034920 4.034929 4.580740 2.941960 18 N 4.868179 5.150506 5.150558 5.600683 3.678800 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 H 1.786987 1.787900 0.000000 14 C 2.706766 2.723115 3.428915 0.000000 15 H 3.688137 3.717491 4.234722 1.093536 0.000000 16 H 2.462912 3.071526 3.689078 1.093532 1.777545 17 C 3.283348 2.585284 3.932872 1.459888 2.106709 18 N 4.060187 3.006087 4.615624 2.619367 3.173985 16 17 18 16 H 0.000000 17 C 2.106704 0.000000 18 N 3.173997 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766150 1.7563736 1.7396559 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9047624831 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000006 -0.000003 Rot= 1.000000 0.000001 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761408 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001008 0.000000509 -0.000000942 2 6 -0.000000115 -0.000000484 0.000000037 3 1 -0.000000262 0.000000078 -0.000000150 4 1 -0.000000138 0.000000196 -0.000000113 5 1 -0.000000022 0.000000275 0.000000403 6 6 -0.000001651 0.000000751 -0.000001043 7 1 0.000000453 0.000000598 -0.000001055 8 1 0.000000338 0.000000101 -0.000000337 9 1 0.000000304 0.000001042 -0.000000237 10 6 -0.000000497 -0.000000031 0.000001026 11 1 0.000000014 0.000000043 -0.000000011 12 1 -0.000000366 -0.000000734 0.000000740 13 1 -0.000001046 0.000000120 -0.000000116 14 6 0.000001278 -0.000001398 0.000000759 15 1 0.000000253 -0.000000067 -0.000000752 16 1 -0.000000870 0.000000452 -0.000000303 17 6 0.000000405 -0.000000435 0.000002276 18 7 0.000000913 -0.000001017 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002276 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001899 RMS 0.000000398 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.03D-09 DEPred=-1.06D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.40D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00578 0.00760 0.00766 0.00766 0.04794 Eigenvalues --- 0.04873 0.05337 0.05479 0.05738 0.05968 Eigenvalues --- 0.06125 0.06158 0.06211 0.06214 0.06237 Eigenvalues --- 0.06377 0.06595 0.12945 0.14353 0.14495 Eigenvalues --- 0.15070 0.15882 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16102 0.16310 0.17918 Eigenvalues --- 0.22030 0.28017 0.31496 0.31864 0.32827 Eigenvalues --- 0.34789 0.35738 0.37028 0.37210 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37289 Eigenvalues --- 0.37450 0.38387 1.27832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03110 -0.01664 -0.02545 0.00999 0.00100 Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88440 0.00000 -0.00001 0.00000 -0.00001 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75878 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91372 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88437 0.00000 0.00000 0.00000 0.00000 1.88437 A6 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90363 0.00000 0.00000 0.00000 0.00000 1.90362 A15 1.89295 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A19 1.89980 0.00000 0.00000 0.00000 0.00000 1.89981 A20 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92483 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94998 0.00000 0.00000 0.00000 0.00001 1.94999 A28 1.89772 0.00000 0.00000 -0.00001 -0.00001 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A31 3.12402 0.00000 0.00000 0.00002 0.00002 3.12404 A32 3.13173 0.00000 0.00000 -0.00001 0.00000 3.13172 D1 -1.03371 0.00000 0.00000 0.00004 0.00004 -1.03367 D2 1.05523 0.00000 0.00000 0.00004 0.00004 1.05527 D3 -3.13419 0.00000 0.00000 0.00004 0.00004 -3.13415 D4 -3.13087 0.00000 0.00000 0.00004 0.00004 -3.13083 D5 -1.04193 0.00000 0.00000 0.00004 0.00004 -1.04189 D6 1.05184 0.00000 0.00000 0.00004 0.00004 1.05188 D7 1.03550 0.00000 0.00000 0.00004 0.00004 1.03554 D8 3.12444 0.00000 0.00000 0.00004 0.00004 3.12448 D9 -1.06498 0.00000 0.00000 0.00004 0.00004 -1.06494 D10 1.04009 0.00000 0.00000 0.00004 0.00004 1.04013 D11 -3.13910 0.00000 0.00000 0.00004 0.00004 -3.13906 D12 -1.04950 0.00000 0.00000 0.00004 0.00004 -1.04945 D13 3.13884 0.00000 0.00000 0.00004 0.00004 3.13888 D14 -1.04035 0.00000 0.00000 0.00004 0.00004 -1.04031 D15 1.04926 0.00000 0.00000 0.00004 0.00004 1.04930 D16 -1.05212 0.00000 0.00000 0.00004 0.00004 -1.05208 D17 1.05187 0.00000 0.00000 0.00004 0.00004 1.05192 D18 3.14148 0.00000 0.00000 0.00004 0.00004 3.14153 D19 3.13089 0.00000 0.00000 0.00003 0.00003 3.13092 D20 -1.05180 0.00000 0.00000 0.00003 0.00003 -1.05177 D21 1.04195 0.00000 0.00000 0.00003 0.00003 1.04198 D22 1.03374 0.00000 0.00000 0.00003 0.00004 1.03378 D23 3.13423 0.00000 0.00000 0.00003 0.00004 3.13427 D24 -1.05520 0.00000 0.00000 0.00003 0.00004 -1.05516 D25 -1.03549 0.00000 0.00000 0.00003 0.00004 -1.03545 D26 1.06501 0.00000 0.00000 0.00003 0.00003 1.06504 D27 -3.12442 0.00000 0.00000 0.00003 0.00004 -3.12439 D28 -1.06296 0.00000 0.00000 0.00002 0.00002 -1.06294 D29 -3.10824 0.00000 0.00000 0.00003 0.00003 -3.10820 D30 1.05599 0.00000 0.00000 0.00002 0.00002 1.05601 D31 1.02259 0.00000 0.00000 0.00002 0.00002 1.02261 D32 -1.02269 0.00000 0.00000 0.00003 0.00003 -1.02266 D33 3.14153 0.00000 0.00000 0.00002 0.00002 3.14156 D34 3.10816 0.00000 0.00000 0.00002 0.00002 3.10818 D35 1.06288 0.00000 0.00000 0.00003 0.00003 1.06291 D36 -1.05608 0.00000 0.00000 0.00002 0.00002 -1.05606 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.899957D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409726 -1.497548 0.010053 2 6 0 0.079682 -0.786824 1.253944 3 1 0 -0.288928 0.239371 1.241483 4 1 0 -0.309692 -1.314041 2.124550 5 1 0 1.169262 -0.796750 1.263307 6 6 0 -1.920969 -1.480789 -0.018968 7 1 0 -2.265738 -0.446359 -0.020659 8 1 0 -2.265801 -1.996374 -0.915742 9 1 0 -2.288805 -1.993731 0.869319 10 6 0 0.079705 -2.930148 0.016503 11 1 0 -0.288820 -3.432411 -0.878488 12 1 0 1.169290 -2.933321 0.029900 13 1 0 -0.309756 -3.420521 0.908337 14 6 0 0.093161 -0.776972 -1.237997 15 1 0 -0.309259 0.239691 -1.221380 16 1 0 -0.309202 -1.299690 -2.110170 17 6 0 1.551669 -0.745223 -1.292893 18 7 0 2.710961 -0.731617 -1.316355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513907 0.000000 3 H 2.132581 1.090461 0.000000 4 H 2.124801 1.089736 1.786989 0.000000 5 H 2.134237 1.089665 1.788950 1.787914 0.000000 6 C 1.511614 2.470728 2.685376 2.686761 3.414918 7 H 2.133242 2.691009 2.443564 3.030002 3.683826 8 H 2.133292 3.416408 3.682418 3.679037 4.241110 9 H 2.124965 2.685944 3.020721 2.440179 3.680519 10 C 1.513911 2.474893 3.417940 2.684640 2.700563 11 H 2.132562 3.417922 4.239842 3.675073 3.695944 12 H 2.134275 2.700552 3.695986 3.032658 2.467029 13 H 2.124790 2.684673 3.675083 2.432372 3.032767 14 C 1.526354 2.491998 2.706801 3.428915 2.723033 15 H 2.131788 2.707811 2.462948 3.689083 3.071466 16 H 2.131806 3.425131 3.688183 4.234744 3.717411 17 C 2.471989 2.941913 3.283334 3.932827 2.585158 18 N 3.476305 3.678738 4.060134 4.615560 3.005949 6 7 8 9 10 6 C 0.000000 7 H 1.090374 0.000000 8 H 1.090385 1.789894 0.000000 9 H 1.089710 1.785204 1.785211 0.000000 10 C 2.470748 3.416386 2.691173 2.685892 0.000000 11 H 2.685426 3.682470 2.443776 3.020691 1.090454 12 H 3.414958 4.241103 3.684014 3.680473 1.089672 13 H 2.686719 3.678932 3.030110 2.440060 1.089731 14 C 2.457257 2.675000 2.674975 3.405150 2.492011 15 H 2.646405 2.395873 2.986881 3.643872 3.425132 16 H 2.646453 2.987016 2.395894 3.643882 2.707837 17 C 3.771360 4.034910 4.034935 4.580739 2.941953 18 N 4.868187 5.150508 5.150559 5.600693 3.678798 11 12 13 14 15 11 H 0.000000 12 H 1.788951 0.000000 13 H 1.786987 1.787902 0.000000 14 C 2.706754 2.723134 3.428913 0.000000 15 H 3.688133 3.717501 4.234720 1.093536 0.000000 16 H 2.462916 3.071577 3.689080 1.093533 1.777537 17 C 3.283308 2.585298 3.932879 1.459886 2.106708 18 N 4.060136 3.006103 4.615647 2.619365 3.173985 16 17 18 16 H 0.000000 17 C 2.106707 0.000000 18 N 3.173993 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766233 1.7563675 1.7396501 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046892433 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000013 -0.000005 -0.000013 Rot= 1.000000 0.000001 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761408 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000421 0.000000047 -0.000000009 2 6 0.000000638 0.000000250 0.000000578 3 1 -0.000000064 -0.000000489 -0.000000388 4 1 -0.000000073 0.000000387 -0.000000228 5 1 -0.000000746 0.000000109 0.000000403 6 6 -0.000001108 0.000000879 -0.000001232 7 1 0.000000237 0.000000015 -0.000000971 8 1 0.000000095 0.000000498 0.000000103 9 1 0.000000084 0.000001178 -0.000000746 10 6 0.000000357 -0.000000791 0.000000568 11 1 0.000000030 0.000000499 0.000000460 12 1 -0.000001080 -0.000000639 0.000000705 13 1 -0.000000828 0.000000192 -0.000000218 14 6 -0.000001320 -0.000000170 0.000000024 15 1 0.000000700 0.000000125 -0.000000197 16 1 0.000000274 -0.000000161 -0.000000228 17 6 0.000001808 -0.000001122 0.000000686 18 7 0.000000574 -0.000000808 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001322 RMS 0.000000340 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.86D-10 DEPred=-1.90D-10 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.19D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00215 0.00759 0.00766 0.00766 0.04820 Eigenvalues --- 0.05139 0.05337 0.05482 0.05788 0.06075 Eigenvalues --- 0.06136 0.06158 0.06210 0.06214 0.06236 Eigenvalues --- 0.06423 0.07435 0.12855 0.14382 0.14479 Eigenvalues --- 0.15075 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16099 0.16321 0.16433 0.17903 Eigenvalues --- 0.22070 0.29123 0.31552 0.31866 0.32977 Eigenvalues --- 0.34954 0.35739 0.37036 0.37225 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37300 Eigenvalues --- 0.38117 0.40524 1.27837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.26046069D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.92228 -0.87785 -0.04389 -0.00099 0.00045 Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88439 0.00000 -0.00001 0.00000 0.00000 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06649 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75878 0.00000 -0.00001 0.00000 0.00000 2.75878 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88437 0.00000 0.00000 0.00000 0.00000 1.88437 A6 1.92165 0.00000 0.00000 0.00000 0.00000 1.92166 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88997 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A15 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92551 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91887 0.00000 0.00000 0.00000 0.00000 1.91888 A19 1.89981 0.00000 0.00000 0.00000 0.00000 1.89981 A20 1.90294 0.00000 0.00000 0.00000 0.00000 1.90295 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94999 0.00000 0.00001 0.00000 0.00000 1.94999 A28 1.89771 0.00000 -0.00001 0.00000 -0.00001 1.89770 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92624 0.00000 0.00001 0.00000 0.00001 1.92624 A31 3.12404 0.00000 0.00002 -0.00002 0.00000 3.12404 A32 3.13172 0.00000 0.00000 0.00001 0.00001 3.13173 D1 -1.03367 0.00000 0.00004 0.00004 0.00008 -1.03360 D2 1.05527 0.00000 0.00004 0.00004 0.00008 1.05535 D3 -3.13415 0.00000 0.00004 0.00004 0.00008 -3.13407 D4 -3.13083 0.00000 0.00004 0.00004 0.00008 -3.13075 D5 -1.04189 0.00000 0.00004 0.00004 0.00008 -1.04181 D6 1.05188 0.00000 0.00004 0.00004 0.00008 1.05196 D7 1.03554 0.00000 0.00004 0.00004 0.00008 1.03561 D8 3.12448 0.00000 0.00004 0.00004 0.00008 3.12456 D9 -1.06494 0.00000 0.00004 0.00004 0.00008 -1.06486 D10 1.04013 0.00000 0.00004 0.00004 0.00008 1.04021 D11 -3.13906 0.00000 0.00004 0.00004 0.00008 -3.13898 D12 -1.04945 0.00000 0.00004 0.00004 0.00008 -1.04937 D13 3.13888 0.00000 0.00004 0.00004 0.00008 3.13895 D14 -1.04031 0.00000 0.00004 0.00004 0.00008 -1.04023 D15 1.04930 0.00000 0.00004 0.00004 0.00008 1.04938 D16 -1.05208 0.00000 0.00004 0.00004 0.00008 -1.05200 D17 1.05192 0.00000 0.00004 0.00004 0.00008 1.05200 D18 3.14153 0.00000 0.00004 0.00004 0.00008 -3.14158 D19 3.13092 0.00000 0.00003 0.00004 0.00007 3.13099 D20 -1.05177 0.00000 0.00003 0.00004 0.00007 -1.05171 D21 1.04198 0.00000 0.00003 0.00004 0.00007 1.04205 D22 1.03378 0.00000 0.00004 0.00003 0.00007 1.03385 D23 3.13427 0.00000 0.00004 0.00003 0.00007 3.13433 D24 -1.05516 0.00000 0.00004 0.00003 0.00007 -1.05509 D25 -1.03545 0.00000 0.00003 0.00004 0.00007 -1.03538 D26 1.06504 0.00000 0.00003 0.00003 0.00007 1.06511 D27 -3.12439 0.00000 0.00003 0.00004 0.00007 -3.12432 D28 -1.06294 0.00000 0.00002 0.00002 0.00004 -1.06290 D29 -3.10820 0.00000 0.00003 0.00002 0.00005 -3.10815 D30 1.05601 0.00000 0.00002 0.00002 0.00004 1.05606 D31 1.02261 0.00000 0.00002 0.00002 0.00004 1.02264 D32 -1.02266 0.00000 0.00003 0.00002 0.00005 -1.02261 D33 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D34 3.10818 0.00000 0.00002 0.00002 0.00004 3.10822 D35 1.06291 0.00000 0.00003 0.00002 0.00005 1.06297 D36 -1.05606 0.00000 0.00002 0.00002 0.00004 -1.05601 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.066335D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409725 -1.497545 0.010055 2 6 0 0.079678 -0.786825 1.253949 3 1 0 -0.289001 0.239347 1.241529 4 1 0 -0.309630 -1.314090 2.124555 5 1 0 1.169260 -0.796677 1.263277 6 6 0 -1.920970 -1.480791 -0.018972 7 1 0 -2.265741 -0.446361 -0.020742 8 1 0 -2.265797 -1.996446 -0.915707 9 1 0 -2.288804 -1.993664 0.869355 10 6 0 0.079710 -2.930143 0.016503 11 1 0 -0.288753 -3.432384 -0.878527 12 1 0 1.169293 -2.933317 0.029971 13 1 0 -0.309812 -3.420540 0.908297 14 6 0 0.093162 -0.776961 -1.237988 15 1 0 -0.309228 0.239714 -1.221345 16 1 0 -0.309240 -1.299642 -2.110165 17 6 0 1.551670 -0.745257 -1.292910 18 7 0 2.710962 -0.731676 -1.316390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132579 1.090461 0.000000 4 H 2.124802 1.089736 1.786988 0.000000 5 H 2.134238 1.089666 1.788950 1.787913 0.000000 6 C 1.511616 2.470731 2.685341 2.686803 3.414922 7 H 2.133244 2.691049 2.443568 3.030119 3.683837 8 H 2.133293 3.416408 3.682411 3.679047 4.241112 9 H 2.124963 2.685904 3.020606 2.440179 3.680510 10 C 1.513911 2.474891 3.417938 2.684603 2.700600 11 H 2.132561 3.417921 4.239840 3.675065 3.695954 12 H 2.134277 2.700521 3.695983 3.032555 2.467037 13 H 2.124790 2.684704 3.675085 2.432368 3.032873 14 C 1.526352 2.491994 2.706831 3.428913 2.722995 15 H 2.131787 2.707787 2.462957 3.689086 3.071381 16 H 2.131806 3.425128 3.688190 4.234744 3.717397 17 C 2.471989 2.941935 3.283427 3.932821 2.585145 18 N 3.476306 3.678769 4.060248 4.615548 3.005953 6 7 8 9 10 6 C 0.000000 7 H 1.090374 0.000000 8 H 1.090385 1.789895 0.000000 9 H 1.089709 1.785204 1.785212 0.000000 10 C 2.470749 3.416387 2.691135 2.685927 0.000000 11 H 2.685458 3.682473 2.443768 3.020796 1.090454 12 H 3.414961 4.241106 3.684003 3.680482 1.089672 13 H 2.686687 3.678929 3.030002 2.440062 1.089731 14 C 2.457256 2.674959 2.675014 3.405147 2.492011 15 H 2.646422 2.395848 2.986969 3.643862 3.425132 16 H 2.646427 2.986917 2.395909 3.643882 2.707864 17 C 3.771360 4.034895 4.034949 4.580737 2.941931 18 N 4.868188 5.150503 5.150565 5.600692 3.678770 11 12 13 14 15 11 H 0.000000 12 H 1.788948 0.000000 13 H 1.786987 1.787902 0.000000 14 C 2.706722 2.723169 3.428912 0.000000 15 H 3.688122 3.717519 4.234718 1.093537 0.000000 16 H 2.462912 3.071666 3.689081 1.093533 1.777532 17 C 3.283218 2.585311 3.932883 1.459886 2.106711 18 N 4.060029 3.006102 4.615658 2.619365 3.173985 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.174001 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766246 1.7563676 1.7396497 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9047130060 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000020 -0.000011 -0.000016 Rot= 1.000000 0.000002 -0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761408 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000024 -0.000000155 0.000000262 2 6 0.000000657 0.000001028 0.000000949 3 1 0.000000109 -0.000000416 -0.000000393 4 1 -0.000000402 0.000000347 -0.000000228 5 1 -0.000000911 -0.000000258 0.000000248 6 6 0.000000199 0.000000638 -0.000000781 7 1 0.000000159 0.000000068 -0.000000768 8 1 0.000000002 0.000000658 -0.000000047 9 1 -0.000000381 0.000000922 -0.000000778 10 6 0.000000382 -0.000001382 -0.000000044 11 1 -0.000000167 0.000000385 0.000000624 12 1 -0.000001171 -0.000000291 0.000000687 13 1 -0.000000754 0.000000256 0.000000021 14 6 -0.000002686 0.000000339 -0.000001388 15 1 0.000001525 0.000000007 0.000000200 16 1 0.000001172 -0.000000635 0.000000100 17 6 0.000001919 -0.000000460 0.000000727 18 7 0.000000371 -0.000001051 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001242 RMS 0.000000299 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.42D-10 DEPred=-2.07D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.16D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00178 0.00760 0.00766 0.00766 0.04855 Eigenvalues --- 0.05089 0.05337 0.05496 0.05809 0.06099 Eigenvalues --- 0.06157 0.06207 0.06214 0.06219 0.06237 Eigenvalues --- 0.06602 0.07829 0.12919 0.14422 0.14477 Eigenvalues --- 0.15077 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16108 0.16327 0.16765 0.17790 Eigenvalues --- 0.22003 0.28048 0.31457 0.31867 0.33125 Eigenvalues --- 0.34723 0.35739 0.37062 0.37221 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37294 0.37322 Eigenvalues --- 0.37734 0.38565 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.60931422D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.28569 -0.43551 0.07596 0.07301 0.00084 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75878 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88437 0.00000 0.00000 0.00000 0.00000 1.88436 A6 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A15 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92551 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A19 1.89981 0.00000 0.00000 0.00000 0.00000 1.89981 A20 1.90295 0.00000 0.00000 0.00000 0.00000 1.90294 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A28 1.89770 0.00000 0.00000 0.00001 0.00001 1.89770 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13172 D1 -1.03360 0.00000 0.00001 0.00001 0.00002 -1.03358 D2 1.05535 0.00000 0.00001 0.00001 0.00002 1.05537 D3 -3.13407 0.00000 0.00001 0.00001 0.00002 -3.13405 D4 -3.13075 0.00000 0.00001 0.00001 0.00002 -3.13073 D5 -1.04181 0.00000 0.00001 0.00001 0.00002 -1.04179 D6 1.05196 0.00000 0.00001 0.00001 0.00002 1.05198 D7 1.03561 0.00000 0.00001 0.00001 0.00002 1.03563 D8 3.12456 0.00000 0.00001 0.00001 0.00002 3.12457 D9 -1.06486 0.00000 0.00001 0.00001 0.00002 -1.06485 D10 1.04021 0.00000 0.00001 0.00001 0.00002 1.04023 D11 -3.13898 0.00000 0.00001 0.00001 0.00002 -3.13896 D12 -1.04937 0.00000 0.00001 0.00001 0.00002 -1.04935 D13 3.13895 0.00000 0.00001 0.00001 0.00002 3.13898 D14 -1.04023 0.00000 0.00001 0.00001 0.00002 -1.04021 D15 1.04938 0.00000 0.00001 0.00001 0.00002 1.04940 D16 -1.05200 0.00000 0.00001 0.00001 0.00002 -1.05197 D17 1.05200 0.00000 0.00001 0.00001 0.00002 1.05202 D18 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14155 D19 3.13099 0.00000 0.00001 0.00001 0.00002 3.13101 D20 -1.05171 0.00000 0.00001 0.00001 0.00002 -1.05168 D21 1.04205 0.00000 0.00001 0.00001 0.00002 1.04207 D22 1.03385 0.00000 0.00001 0.00001 0.00002 1.03387 D23 3.13433 0.00000 0.00001 0.00001 0.00002 3.13435 D24 -1.05509 0.00000 0.00001 0.00001 0.00002 -1.05507 D25 -1.03538 0.00000 0.00001 0.00001 0.00002 -1.03536 D26 1.06511 0.00000 0.00001 0.00001 0.00002 1.06513 D27 -3.12432 0.00000 0.00001 0.00001 0.00002 -3.12430 D28 -1.06290 0.00000 0.00001 0.00001 0.00002 -1.06288 D29 -3.10815 0.00000 0.00001 0.00000 0.00001 -3.10814 D30 1.05606 0.00000 0.00001 0.00000 0.00001 1.05607 D31 1.02264 0.00000 0.00001 0.00001 0.00002 1.02266 D32 -1.02261 0.00000 0.00001 0.00000 0.00001 -1.02260 D33 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14157 D34 3.10822 0.00000 0.00001 0.00001 0.00002 3.10823 D35 1.06297 0.00000 0.00001 0.00000 0.00001 1.06297 D36 -1.05601 0.00000 0.00001 0.00000 0.00001 -1.05600 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.821507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409725 -1.497544 0.010056 2 6 0 0.079677 -0.786823 1.253952 3 1 0 -0.289022 0.239341 1.241540 4 1 0 -0.309613 -1.314101 2.124557 5 1 0 1.169258 -0.796656 1.263268 6 6 0 -1.920970 -1.480792 -0.018972 7 1 0 -2.265743 -0.446363 -0.020764 8 1 0 -2.265797 -1.996465 -0.915696 9 1 0 -2.288804 -1.993647 0.869365 10 6 0 0.079712 -2.930142 0.016501 11 1 0 -0.288733 -3.432374 -0.878539 12 1 0 1.169294 -2.933314 0.029991 13 1 0 -0.309826 -3.420547 0.908283 14 6 0 0.093160 -0.776956 -1.237987 15 1 0 -0.309218 0.239724 -1.221334 16 1 0 -0.309248 -1.299631 -2.110165 17 6 0 1.551670 -0.745264 -1.292913 18 7 0 2.710962 -0.731701 -1.316400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513907 0.000000 3 H 2.132578 1.090461 0.000000 4 H 2.124802 1.089735 1.786988 0.000000 5 H 2.134238 1.089665 1.788950 1.787912 0.000000 6 C 1.511616 2.470732 2.685331 2.686814 3.414921 7 H 2.133244 2.691060 2.443569 3.030150 3.683839 8 H 2.133293 3.416409 3.682408 3.679050 4.241111 9 H 2.124963 2.685896 3.020576 2.440182 3.680508 10 C 1.513911 2.474894 3.417938 2.684597 2.700611 11 H 2.132560 3.417921 4.239838 3.675065 3.695955 12 H 2.134277 2.700513 3.695981 3.032528 2.467039 13 H 2.124790 2.684717 3.675088 2.432373 3.032904 14 C 1.526353 2.491995 2.706839 3.428914 2.722986 15 H 2.131788 2.707780 2.462957 3.689086 3.071355 16 H 2.131807 3.425130 3.688193 4.234746 3.717393 17 C 2.471988 2.941939 3.283450 3.932817 2.585138 18 N 3.476304 3.678778 4.060281 4.615544 3.005954 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 H 1.090384 1.789893 0.000000 9 H 1.089709 1.785203 1.785211 0.000000 10 C 2.470749 3.416387 2.691125 2.685939 0.000000 11 H 2.685466 3.682473 2.443767 3.020826 1.090453 12 H 3.414960 4.241106 3.684000 3.680485 1.089670 13 H 2.686678 3.678927 3.029972 2.440064 1.089731 14 C 2.457255 2.674948 2.675024 3.405147 2.492014 15 H 2.646430 2.395845 2.986998 3.643862 3.425135 16 H 2.646423 2.986894 2.395917 3.643885 2.707871 17 C 3.771360 4.034891 4.034953 4.580736 2.941924 18 N 4.868187 5.150503 5.150565 5.600691 3.678756 11 12 13 14 15 11 H 0.000000 12 H 1.788947 0.000000 13 H 1.786986 1.787902 0.000000 14 C 2.706712 2.723181 3.428914 0.000000 15 H 3.688120 3.717523 4.234720 1.093537 0.000000 16 H 2.462908 3.071689 3.689080 1.093533 1.777536 17 C 3.283192 2.585314 3.932883 1.459887 2.106710 18 N 4.059991 3.006095 4.615655 2.619367 3.173986 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.173999 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766195 1.7563683 1.7396506 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046821576 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 -0.000004 -0.000004 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761409 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000433 0.000000152 -0.000000148 2 6 0.000000135 0.000000408 0.000000327 3 1 0.000000056 0.000000080 -0.000000313 4 1 -0.000000584 0.000000246 -0.000000045 5 1 -0.000000245 -0.000000243 0.000000311 6 6 0.000000367 0.000000508 -0.000000511 7 1 0.000000173 0.000000532 -0.000000705 8 1 -0.000000004 0.000000447 -0.000000487 9 1 -0.000000430 0.000000660 -0.000000470 10 6 -0.000000081 -0.000000502 0.000000185 11 1 -0.000000338 0.000000028 0.000000251 12 1 -0.000000482 -0.000000358 0.000000612 13 1 -0.000000841 0.000000180 0.000000262 14 6 -0.000000621 0.000000210 -0.000000337 15 1 0.000000998 -0.000000209 -0.000000016 16 1 0.000000946 -0.000000396 0.000000095 17 6 0.000000864 -0.000000937 0.000000233 18 7 0.000000520 -0.000000805 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000998 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000102 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.64D-11 DEPred=-2.82D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.16D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00170 0.00757 0.00766 0.00766 0.04975 Eigenvalues --- 0.05161 0.05337 0.05498 0.05770 0.06096 Eigenvalues --- 0.06138 0.06158 0.06214 0.06235 0.06283 Eigenvalues --- 0.06290 0.07454 0.12882 0.14245 0.14469 Eigenvalues --- 0.15072 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16016 0.16108 0.16261 0.16419 0.17887 Eigenvalues --- 0.22587 0.26946 0.31654 0.31868 0.32638 Eigenvalues --- 0.35044 0.35739 0.36667 0.37211 0.37228 Eigenvalues --- 0.37230 0.37230 0.37231 0.37285 0.37325 Eigenvalues --- 0.37375 0.39564 1.27892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.30234884D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.11886 -0.03656 -0.22076 0.12602 0.01244 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A6 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A15 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A19 1.89981 0.00000 0.00000 0.00000 0.00000 1.89980 A20 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A28 1.89770 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13172 0.00000 0.00000 0.00000 0.00000 3.13173 D1 -1.03358 0.00000 0.00000 0.00000 0.00000 -1.03357 D2 1.05537 0.00000 0.00000 0.00000 0.00000 1.05537 D3 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D6 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D7 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D8 3.12457 0.00000 0.00000 0.00000 0.00000 3.12458 D9 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D10 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D11 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D12 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D13 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D14 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D15 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D16 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D17 1.05202 0.00000 0.00000 0.00000 0.00000 1.05203 D18 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D19 3.13101 0.00000 0.00000 0.00000 0.00000 3.13102 D20 -1.05168 0.00000 0.00000 0.00000 0.00001 -1.05168 D21 1.04207 0.00000 0.00000 0.00000 0.00001 1.04208 D22 1.03387 0.00000 0.00000 0.00000 0.00000 1.03387 D23 3.13435 0.00000 0.00000 0.00000 0.00000 3.13436 D24 -1.05507 0.00000 0.00000 0.00000 0.00001 -1.05507 D25 -1.03536 0.00000 0.00000 0.00000 0.00001 -1.03535 D26 1.06513 0.00000 0.00000 0.00000 0.00001 1.06513 D27 -3.12430 0.00000 0.00000 0.00000 0.00001 -3.12429 D28 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D29 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D30 1.05607 0.00000 0.00000 0.00000 0.00000 1.05607 D31 1.02266 0.00000 0.00000 0.00000 0.00000 1.02267 D32 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D33 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D34 3.10823 0.00000 0.00000 0.00000 0.00000 3.10824 D35 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D36 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.037743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409725 -1.497544 0.010057 2 6 0 0.079677 -0.786822 1.253952 3 1 0 -0.289024 0.239340 1.241541 4 1 0 -0.309611 -1.314103 2.124557 5 1 0 1.169258 -0.796654 1.263267 6 6 0 -1.920970 -1.480792 -0.018972 7 1 0 -2.265743 -0.446364 -0.020767 8 1 0 -2.265797 -1.996468 -0.915693 9 1 0 -2.288804 -1.993644 0.869367 10 6 0 0.079712 -2.930142 0.016501 11 1 0 -0.288729 -3.432372 -0.878542 12 1 0 1.169294 -2.933315 0.029996 13 1 0 -0.309831 -3.420549 0.908280 14 6 0 0.093159 -0.776955 -1.237987 15 1 0 -0.309215 0.239725 -1.221331 16 1 0 -0.309249 -1.299630 -2.110164 17 6 0 1.551669 -0.745267 -1.292914 18 7 0 2.710961 -0.731701 -1.316402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513907 0.000000 3 H 2.132578 1.090460 0.000000 4 H 2.124802 1.089735 1.786988 0.000000 5 H 2.134238 1.089665 1.788950 1.787911 0.000000 6 C 1.511616 2.470732 2.685329 2.686815 3.414921 7 H 2.133244 2.691063 2.443569 3.030155 3.683841 8 H 2.133293 3.416410 3.682408 3.679050 4.241111 9 H 2.124963 2.685894 3.020571 2.440181 3.680508 10 C 1.513912 2.474895 3.417939 2.684596 2.700613 11 H 2.132560 3.417922 4.239838 3.675065 3.695956 12 H 2.134277 2.700512 3.695981 3.032523 2.467038 13 H 2.124790 2.684720 3.675089 2.432374 3.032910 14 C 1.526353 2.491995 2.706840 3.428915 2.722986 15 H 2.131788 2.707779 2.462956 3.689085 3.071351 16 H 2.131807 3.425130 3.688193 4.234746 3.717393 17 C 2.471988 2.941941 3.283454 3.932817 2.585139 18 N 3.476304 3.678779 4.060284 4.615544 3.005954 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 H 1.090384 1.789893 0.000000 9 H 1.089709 1.785202 1.785211 0.000000 10 C 2.470750 3.416388 2.691124 2.685941 0.000000 11 H 2.685468 3.682473 2.443767 3.020832 1.090453 12 H 3.414960 4.241107 3.684001 3.680485 1.089670 13 H 2.686675 3.678927 3.029965 2.440063 1.089730 14 C 2.457254 2.674946 2.675025 3.405146 2.492014 15 H 2.646432 2.395845 2.987003 3.643862 3.425135 16 H 2.646422 2.986890 2.395918 3.643885 2.707871 17 C 3.771359 4.034890 4.034953 4.580736 2.941922 18 N 4.868187 5.150502 5.150566 5.600691 3.678756 11 12 13 14 15 11 H 0.000000 12 H 1.788947 0.000000 13 H 1.786986 1.787902 0.000000 14 C 2.706710 2.723184 3.428914 0.000000 15 H 3.688119 3.717525 4.234720 1.093536 0.000000 16 H 2.462905 3.071693 3.689079 1.093533 1.777537 17 C 3.283185 2.585315 3.932884 1.459888 2.106710 18 N 4.059986 3.006098 4.615658 2.619367 3.173984 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.173999 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766173 1.7563681 1.7396505 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046526096 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761409 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000304 0.000000119 -0.000000147 2 6 -0.000000116 0.000000129 0.000000047 3 1 0.000000074 0.000000224 -0.000000252 4 1 -0.000000589 0.000000271 -0.000000007 5 1 -0.000000128 -0.000000220 0.000000279 6 6 0.000000195 0.000000431 -0.000000402 7 1 0.000000219 0.000000599 -0.000000677 8 1 0.000000046 0.000000415 -0.000000531 9 1 -0.000000439 0.000000643 -0.000000456 10 6 -0.000000358 -0.000000133 0.000000275 11 1 -0.000000338 -0.000000095 0.000000185 12 1 -0.000000358 -0.000000338 0.000000570 13 1 -0.000000815 0.000000133 0.000000270 14 6 0.000000322 -0.000000275 0.000000034 15 1 0.000000809 -0.000000113 -0.000000193 16 1 0.000000617 -0.000000291 -0.000000040 17 6 0.000000630 -0.000000520 0.000000336 18 7 0.000000531 -0.000000979 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 DE= -3.35D-12 DEPred=-4.04D-12 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.42D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00173 0.00748 0.00765 0.00766 0.04934 Eigenvalues --- 0.05035 0.05335 0.05519 0.05624 0.05910 Eigenvalues --- 0.06131 0.06157 0.06214 0.06235 0.06266 Eigenvalues --- 0.06290 0.07343 0.12877 0.14203 0.14466 Eigenvalues --- 0.15083 0.15800 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16183 0.16420 0.18031 Eigenvalues --- 0.22380 0.26980 0.31635 0.31869 0.32617 Eigenvalues --- 0.34842 0.35739 0.36428 0.37207 0.37228 Eigenvalues --- 0.37230 0.37230 0.37231 0.37281 0.37308 Eigenvalues --- 0.37415 0.38916 1.27894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.26528128D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.95014 0.09522 -0.06845 0.01418 0.00892 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A6 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90362 0.00000 0.00000 0.00000 0.00000 1.90363 A15 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A19 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A20 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A28 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D1 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D2 1.05537 0.00000 0.00000 0.00000 0.00000 1.05537 D3 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D6 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D7 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D8 3.12458 0.00000 0.00000 0.00000 0.00000 3.12457 D9 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D10 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D11 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D12 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D13 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D14 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D15 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D16 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D17 1.05203 0.00000 0.00000 0.00000 0.00000 1.05202 D18 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D19 3.13102 0.00000 0.00000 0.00000 0.00000 3.13102 D20 -1.05168 0.00000 0.00000 0.00000 0.00000 -1.05168 D21 1.04208 0.00000 0.00000 0.00000 0.00000 1.04208 D22 1.03387 0.00000 0.00000 0.00000 0.00000 1.03387 D23 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D24 -1.05507 0.00000 0.00000 0.00000 0.00000 -1.05507 D25 -1.03535 0.00000 0.00000 0.00000 0.00000 -1.03536 D26 1.06513 0.00000 0.00000 0.00000 0.00000 1.06513 D27 -3.12429 0.00000 0.00000 0.00000 0.00000 -3.12429 D28 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D29 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D30 1.05607 0.00000 0.00000 0.00000 0.00000 1.05607 D31 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D32 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D33 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D34 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D35 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D36 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.560461D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4976 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6478 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1019 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4985 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.966 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8521 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2876 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0283 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0987 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2842 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2434 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.0665 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0697 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.4574 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.3232 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9436 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9435 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8508 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0307 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2866 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2841 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0995 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2425 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7723 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7739 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.726 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7307 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3652 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3655 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9944 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4348 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2193 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.4683 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.5679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.3776 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.6899 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.2739 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3374 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.025 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.0111 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.601 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.8489 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1231 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.8504 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.5995 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.1263 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.2735 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.2766 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.9975 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.3941 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.2568 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.7068 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.2364 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.5855 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.4509 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.3215 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0277 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0088 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.8983 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0833 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5085 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.5945 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5905 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.9988 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 178.0889 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.9039 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409725 -1.497544 0.010057 2 6 0 0.079677 -0.786822 1.253952 3 1 0 -0.289024 0.239340 1.241541 4 1 0 -0.309611 -1.314103 2.124557 5 1 0 1.169258 -0.796654 1.263267 6 6 0 -1.920970 -1.480792 -0.018972 7 1 0 -2.265743 -0.446364 -0.020767 8 1 0 -2.265797 -1.996468 -0.915693 9 1 0 -2.288804 -1.993644 0.869367 10 6 0 0.079712 -2.930142 0.016501 11 1 0 -0.288729 -3.432372 -0.878542 12 1 0 1.169294 -2.933315 0.029996 13 1 0 -0.309831 -3.420549 0.908280 14 6 0 0.093159 -0.776955 -1.237987 15 1 0 -0.309215 0.239725 -1.221331 16 1 0 -0.309249 -1.299630 -2.110164 17 6 0 1.551669 -0.745267 -1.292914 18 7 0 2.710961 -0.731701 -1.316402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513907 0.000000 3 H 2.132578 1.090460 0.000000 4 H 2.124802 1.089735 1.786988 0.000000 5 H 2.134238 1.089665 1.788950 1.787911 0.000000 6 C 1.511616 2.470732 2.685329 2.686815 3.414921 7 H 2.133244 2.691063 2.443569 3.030155 3.683841 8 H 2.133293 3.416410 3.682408 3.679050 4.241111 9 H 2.124963 2.685894 3.020571 2.440181 3.680508 10 C 1.513912 2.474895 3.417939 2.684596 2.700613 11 H 2.132560 3.417922 4.239838 3.675065 3.695956 12 H 2.134277 2.700512 3.695981 3.032523 2.467038 13 H 2.124790 2.684720 3.675089 2.432374 3.032910 14 C 1.526353 2.491995 2.706840 3.428915 2.722986 15 H 2.131788 2.707779 2.462956 3.689085 3.071351 16 H 2.131807 3.425130 3.688193 4.234746 3.717393 17 C 2.471988 2.941941 3.283454 3.932817 2.585139 18 N 3.476304 3.678779 4.060284 4.615544 3.005954 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 H 1.090384 1.789893 0.000000 9 H 1.089709 1.785202 1.785211 0.000000 10 C 2.470750 3.416388 2.691124 2.685941 0.000000 11 H 2.685468 3.682473 2.443767 3.020832 1.090453 12 H 3.414960 4.241107 3.684001 3.680485 1.089670 13 H 2.686675 3.678927 3.029965 2.440063 1.089730 14 C 2.457254 2.674946 2.675025 3.405146 2.492014 15 H 2.646432 2.395845 2.987003 3.643862 3.425135 16 H 2.646422 2.986890 2.395918 3.643885 2.707871 17 C 3.771359 4.034890 4.034953 4.580736 2.941922 18 N 4.868187 5.150502 5.150566 5.600691 3.678756 11 12 13 14 15 11 H 0.000000 12 H 1.788947 0.000000 13 H 1.786986 1.787902 0.000000 14 C 2.706710 2.723184 3.428914 0.000000 15 H 3.688119 3.717525 4.234720 1.093536 0.000000 16 H 2.462905 3.071693 3.689079 1.093533 1.777537 17 C 3.283185 2.585315 3.932884 1.459888 2.106710 18 N 4.059986 3.006098 4.615658 2.619367 3.173984 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.173999 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766173 1.7563681 1.7396505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47139 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853278 0.229815 -0.029745 -0.028144 -0.027984 0.234965 2 C 0.229815 4.953241 0.388590 0.389954 0.387882 -0.043513 3 H -0.029745 0.388590 0.497754 -0.022774 -0.021642 -0.002728 4 H -0.028144 0.389954 -0.022774 0.490772 -0.020525 -0.002942 5 H -0.027984 0.387882 -0.021642 -0.020525 0.469174 0.003516 6 C 0.234965 -0.043513 -0.002728 -0.002942 0.003516 4.926320 7 H -0.028731 -0.002933 0.003107 -0.000404 0.000025 0.389360 8 H -0.028729 0.003738 0.000011 0.000032 -0.000174 0.389358 9 H -0.028043 -0.003010 -0.000379 0.002966 -0.000007 0.391929 10 C 0.229813 -0.044241 0.003663 -0.003285 -0.002683 -0.043510 11 H -0.029745 0.003663 -0.000188 0.000030 0.000029 -0.002728 12 H -0.027982 -0.002682 0.000029 -0.000364 0.002660 0.003515 13 H -0.028144 -0.003286 0.000030 0.003274 -0.000363 -0.002942 14 C 0.221229 -0.042355 -0.001306 0.003877 -0.006126 -0.045879 15 H -0.031026 -0.002918 0.003120 -0.000047 -0.000257 -0.002247 16 H -0.031023 0.003579 0.000016 -0.000144 0.000103 -0.002246 17 C -0.037538 -0.005725 -0.001203 0.000176 0.009685 0.004182 18 N -0.001096 -0.001583 -0.000019 0.000025 0.002226 -0.000043 7 8 9 10 11 12 1 N -0.028731 -0.028729 -0.028043 0.229813 -0.029745 -0.027982 2 C -0.002933 0.003738 -0.003010 -0.044241 0.003663 -0.002682 3 H 0.003107 0.000011 -0.000379 0.003663 -0.000188 0.000029 4 H -0.000404 0.000032 0.002966 -0.003285 0.000030 -0.000364 5 H 0.000025 -0.000174 -0.000007 -0.002683 0.000029 0.002660 6 C 0.389360 0.389358 0.391929 -0.043510 -0.002728 0.003515 7 H 0.495957 -0.023095 -0.022244 0.003738 0.000011 -0.000174 8 H -0.023095 0.495951 -0.022244 -0.002931 0.003106 0.000025 9 H -0.022244 -0.022244 0.488266 -0.003012 -0.000379 -0.000007 10 C 0.003738 -0.002931 -0.003012 4.953218 0.388591 0.387883 11 H 0.000011 0.003106 -0.000379 0.388591 0.497754 -0.021643 12 H -0.000174 0.000025 -0.000007 0.387883 -0.021643 0.469173 13 H 0.000032 -0.000405 0.002967 0.389953 -0.022773 -0.020527 14 C -0.003098 -0.003098 0.003615 -0.042353 -0.001304 -0.006124 15 H 0.003455 -0.000470 -0.000018 0.003579 0.000016 0.000103 16 H -0.000471 0.003454 -0.000018 -0.002919 0.003120 -0.000256 17 C 0.000126 0.000126 -0.000216 -0.005722 -0.001204 0.009681 18 N 0.000001 0.000001 0.000000 -0.001582 -0.000019 0.002225 13 14 15 16 17 18 1 N -0.028144 0.221229 -0.031026 -0.031023 -0.037538 -0.001096 2 C -0.003286 -0.042355 -0.002918 0.003579 -0.005725 -0.001583 3 H 0.000030 -0.001306 0.003120 0.000016 -0.001203 -0.000019 4 H 0.003274 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 H -0.000363 -0.006126 -0.000257 0.000103 0.009685 0.002226 6 C -0.002942 -0.045879 -0.002247 -0.002246 0.004182 -0.000043 7 H 0.000032 -0.003098 0.003455 -0.000471 0.000126 0.000001 8 H -0.000405 -0.003098 -0.000470 0.003454 0.000126 0.000001 9 H 0.002967 0.003615 -0.000018 -0.000018 -0.000216 0.000000 10 C 0.389953 -0.042353 0.003579 -0.002919 -0.005722 -0.001582 11 H -0.022773 -0.001304 0.000016 0.003120 -0.001204 -0.000019 12 H -0.020527 -0.006124 0.000103 -0.000256 0.009681 0.002225 13 H 0.490779 0.003877 -0.000144 -0.000047 0.000176 0.000025 14 C 0.003877 5.056412 0.386247 0.386246 0.258821 -0.080167 15 H -0.000144 0.386247 0.471667 -0.020932 -0.029260 -0.000375 16 H -0.000047 0.386246 -0.020932 0.471662 -0.029259 -0.000374 17 C 0.000176 0.258821 -0.029260 -0.029259 4.680693 0.792343 18 N 0.000025 -0.080167 -0.000375 -0.000374 0.792343 6.682879 Mulliken charges: 1 1 N -0.411170 2 C -0.208215 3 H 0.183664 4 H 0.187523 5 H 0.204461 6 C -0.194364 7 H 0.185336 8 H 0.185342 9 H 0.189832 10 C -0.208202 11 H 0.183663 12 H 0.204463 13 H 0.187518 14 C -0.088514 15 H 0.219507 16 H 0.219509 17 C 0.354118 18 N -0.394468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411170 2 C 0.367432 6 C 0.366146 10 C 0.367441 14 C 0.350501 17 C 0.354118 18 N -0.394468 Electronic spatial extent (au): = 1163.5190 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6638 Y= -7.3071 Z= 0.2460 Tot= 8.6721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4651 YY= -23.4706 ZZ= -34.5148 XY= 5.0125 XZ= 3.3681 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9816 YY= 10.0129 ZZ= -1.0313 XY= 5.0125 XZ= 3.3681 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5859 YYY= 115.9600 ZZZ= 36.2667 XYY= -16.2681 XXY= 49.8999 XXZ= 23.2899 XZZ= -14.4995 YZZ= 45.4800 YYZ= 12.8120 XYZ= -2.5929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.4277 YYYY= -514.9824 ZZZZ= -274.2964 XXXY= 23.2141 XXXZ= 118.9171 YYYX= 0.3083 YYYZ= -27.7416 ZZZX= 89.9502 ZZZY= -25.6937 XXYY= -183.1526 XXZZ= -148.4516 YYZZ= -139.8657 XXYZ= -17.7013 YYXZ= 30.2235 ZZXY= 6.8989 N-N= 3.159046526096D+02 E-N=-1.330068288966D+03 KE= 3.033943361178D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Jan-2014\0\\# opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectivi ty int=ultrafine\\[N(CH3)3(CH2CN)]+ optimisation frequency\\1,1\N,-0.4 097252925,-1.4975435716,0.0100565847\C,0.0796773672,-0.7868223315,1.25 39521448\H,-0.2890244538,0.2393398482,1.2415413289\H,-0.3096108631,-1. 3141029875,2.1245570106\H,1.1692580047,-0.7966535518,1.2632671209\C,-1 .9209696531,-1.4807917775,-0.0189716035\H,-2.2657432502,-0.4463636766, -0.0207674065\H,-2.2657969136,-1.996468345,-0.9156933579\H,-2.28880410 82,-1.9936439597,0.8693669781\C,0.079712352,-2.93014218,0.0165011986\H ,-0.2887290345,-3.4323723844,-0.8785422443\H,1.1692944451,-2.933314598 4,0.029995646\H,-0.3098306848,-3.4205487478,0.9082804155\C,0.093159030 7,-0.7769553983,-1.2379871965\H,-0.3092152715,0.2397251298,-1.22133147 78\H,-0.309248994,-1.2996303853,-2.1101644719\C,1.5516693712,-0.745267 0309,-1.2929144358\N,2.7109612786,-0.7317010917,-1.3164019339\\Version =ES64L-G09RevD.01\HF=-306.3937614\RMSD=7.657e-09\RMSF=4.069e-07\Dipole =-2.1479235,-0.3639486,0.6303767\Quadrupole=-6.677604,7.4443624,-0.766 7583,3.7267009,2.504118,-0.3164989\PG=C01 [X(C5H11N2)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 25 minutes 34.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:11:30 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------- [N(CH3)3(CH2CN)]+ optimisation frequency ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4097252925,-1.4975435716,0.0100565847 C,0,0.0796773672,-0.7868223315,1.2539521448 H,0,-0.2890244538,0.2393398482,1.2415413289 H,0,-0.3096108631,-1.3141029875,2.1245570106 H,0,1.1692580047,-0.7966535518,1.2632671209 C,0,-1.9209696531,-1.4807917775,-0.0189716035 H,0,-2.2657432502,-0.4463636766,-0.0207674065 H,0,-2.2657969136,-1.996468345,-0.9156933579 H,0,-2.2888041082,-1.9936439597,0.8693669781 C,0,0.079712352,-2.93014218,0.0165011986 H,0,-0.2887290345,-3.4323723844,-0.8785422443 H,0,1.1692944451,-2.9333145984,0.029995646 H,0,-0.3098306848,-3.4205487478,0.9082804155 C,0,0.0931590307,-0.7769553983,-1.2379871965 H,0,-0.3092152715,0.2397251298,-1.2213314778 H,0,-0.309248994,-1.2996303853,-2.1101644719 C,0,1.5516693712,-0.7452670309,-1.2929144358 N,0,2.7109612786,-0.7317010917,-1.3164019339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5116 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5139 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5264 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.4599 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4976 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6478 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.1019 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4985 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.966 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.1029 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8521 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.2876 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.0283 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0987 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.2842 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.2434 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.0665 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.0697 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.4574 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.3232 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9436 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9435 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 108.8508 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.0307 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.2866 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.2841 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.0995 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.2425 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.7723 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 107.7739 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 111.726 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.7307 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.3652 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.3655 calculate D2E/DX2 analytically ! ! A31 L(14,17,18,5,-1) 178.9944 calculate D2E/DX2 analytically ! ! A32 L(14,17,18,5,-2) 179.4348 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.2193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 60.4683 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -179.5679 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -179.3776 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -59.6899 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 60.2739 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.3374 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 179.025 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -61.0111 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.601 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -179.8489 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.1231 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 179.8504 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -59.5995 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 60.1263 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.2735 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.2766 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -179.9975 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 179.3941 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.2568 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 59.7068 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 59.2364 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 179.5855 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -60.4509 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.3215 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 61.0277 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.0088 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.8983 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -178.0833 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) 60.5085 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 58.5945 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -58.5905 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) -179.9988 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 178.0889 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 60.9039 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) -60.5044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409725 -1.497544 0.010057 2 6 0 0.079677 -0.786822 1.253952 3 1 0 -0.289024 0.239340 1.241541 4 1 0 -0.309611 -1.314103 2.124557 5 1 0 1.169258 -0.796654 1.263267 6 6 0 -1.920970 -1.480792 -0.018972 7 1 0 -2.265743 -0.446364 -0.020767 8 1 0 -2.265797 -1.996468 -0.915693 9 1 0 -2.288804 -1.993644 0.869367 10 6 0 0.079712 -2.930142 0.016501 11 1 0 -0.288729 -3.432372 -0.878542 12 1 0 1.169294 -2.933315 0.029996 13 1 0 -0.309831 -3.420549 0.908280 14 6 0 0.093159 -0.776955 -1.237987 15 1 0 -0.309215 0.239725 -1.221331 16 1 0 -0.309249 -1.299630 -2.110164 17 6 0 1.551669 -0.745267 -1.292914 18 7 0 2.710961 -0.731701 -1.316402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513907 0.000000 3 H 2.132578 1.090460 0.000000 4 H 2.124802 1.089735 1.786988 0.000000 5 H 2.134238 1.089665 1.788950 1.787911 0.000000 6 C 1.511616 2.470732 2.685329 2.686815 3.414921 7 H 2.133244 2.691063 2.443569 3.030155 3.683841 8 H 2.133293 3.416410 3.682408 3.679050 4.241111 9 H 2.124963 2.685894 3.020571 2.440181 3.680508 10 C 1.513912 2.474895 3.417939 2.684596 2.700613 11 H 2.132560 3.417922 4.239838 3.675065 3.695956 12 H 2.134277 2.700512 3.695981 3.032523 2.467038 13 H 2.124790 2.684720 3.675089 2.432374 3.032910 14 C 1.526353 2.491995 2.706840 3.428915 2.722986 15 H 2.131788 2.707779 2.462956 3.689085 3.071351 16 H 2.131807 3.425130 3.688193 4.234746 3.717393 17 C 2.471988 2.941941 3.283454 3.932817 2.585139 18 N 3.476304 3.678779 4.060284 4.615544 3.005954 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 H 1.090384 1.789893 0.000000 9 H 1.089709 1.785202 1.785211 0.000000 10 C 2.470750 3.416388 2.691124 2.685941 0.000000 11 H 2.685468 3.682473 2.443767 3.020832 1.090453 12 H 3.414960 4.241107 3.684001 3.680485 1.089670 13 H 2.686675 3.678927 3.029965 2.440063 1.089730 14 C 2.457254 2.674946 2.675025 3.405146 2.492014 15 H 2.646432 2.395845 2.987003 3.643862 3.425135 16 H 2.646422 2.986890 2.395918 3.643885 2.707871 17 C 3.771359 4.034890 4.034953 4.580736 2.941922 18 N 4.868187 5.150502 5.150566 5.600691 3.678756 11 12 13 14 15 11 H 0.000000 12 H 1.788947 0.000000 13 H 1.786986 1.787902 0.000000 14 C 2.706710 2.723184 3.428914 0.000000 15 H 3.688119 3.717525 4.234720 1.093536 0.000000 16 H 2.462905 3.071693 3.689079 1.093533 1.777537 17 C 3.283185 2.585315 3.932884 1.459888 2.106710 18 N 4.059986 3.006098 4.615658 2.619367 3.173984 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.173999 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766173 1.7563681 1.7396505 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046526096 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761409 A.U. after 3 cycles NFock= 3 Conv=0.53D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.66D+01 3.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.79D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.28D-04 3.20D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.39D-07 1.61D-04. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.44D-10 5.84D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.07D-13 1.85D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.31D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 295 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47139 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853277 0.229815 -0.029745 -0.028144 -0.027984 0.234965 2 C 0.229815 4.953241 0.388590 0.389954 0.387882 -0.043513 3 H -0.029745 0.388590 0.497754 -0.022774 -0.021642 -0.002728 4 H -0.028144 0.389954 -0.022774 0.490772 -0.020525 -0.002942 5 H -0.027984 0.387882 -0.021642 -0.020525 0.469174 0.003516 6 C 0.234965 -0.043513 -0.002728 -0.002942 0.003516 4.926320 7 H -0.028731 -0.002933 0.003107 -0.000404 0.000025 0.389360 8 H -0.028729 0.003738 0.000011 0.000032 -0.000174 0.389358 9 H -0.028043 -0.003010 -0.000379 0.002966 -0.000007 0.391929 10 C 0.229813 -0.044241 0.003663 -0.003285 -0.002683 -0.043510 11 H -0.029745 0.003663 -0.000188 0.000030 0.000029 -0.002728 12 H -0.027982 -0.002682 0.000029 -0.000364 0.002660 0.003515 13 H -0.028144 -0.003286 0.000030 0.003274 -0.000363 -0.002942 14 C 0.221229 -0.042355 -0.001306 0.003877 -0.006126 -0.045879 15 H -0.031026 -0.002918 0.003120 -0.000047 -0.000257 -0.002247 16 H -0.031023 0.003579 0.000016 -0.000144 0.000103 -0.002246 17 C -0.037538 -0.005725 -0.001203 0.000176 0.009685 0.004182 18 N -0.001096 -0.001583 -0.000019 0.000025 0.002226 -0.000043 7 8 9 10 11 12 1 N -0.028731 -0.028729 -0.028043 0.229813 -0.029745 -0.027982 2 C -0.002933 0.003738 -0.003010 -0.044241 0.003663 -0.002682 3 H 0.003107 0.000011 -0.000379 0.003663 -0.000188 0.000029 4 H -0.000404 0.000032 0.002966 -0.003285 0.000030 -0.000364 5 H 0.000025 -0.000174 -0.000007 -0.002683 0.000029 0.002660 6 C 0.389360 0.389358 0.391929 -0.043510 -0.002728 0.003515 7 H 0.495957 -0.023095 -0.022244 0.003738 0.000011 -0.000174 8 H -0.023095 0.495951 -0.022244 -0.002931 0.003106 0.000025 9 H -0.022244 -0.022244 0.488266 -0.003012 -0.000379 -0.000007 10 C 0.003738 -0.002931 -0.003012 4.953218 0.388591 0.387883 11 H 0.000011 0.003106 -0.000379 0.388591 0.497754 -0.021643 12 H -0.000174 0.000025 -0.000007 0.387883 -0.021643 0.469173 13 H 0.000032 -0.000405 0.002967 0.389953 -0.022773 -0.020527 14 C -0.003098 -0.003098 0.003615 -0.042353 -0.001304 -0.006124 15 H 0.003455 -0.000470 -0.000018 0.003579 0.000016 0.000103 16 H -0.000471 0.003454 -0.000018 -0.002919 0.003120 -0.000256 17 C 0.000126 0.000126 -0.000216 -0.005722 -0.001204 0.009681 18 N 0.000001 0.000001 0.000000 -0.001582 -0.000019 0.002225 13 14 15 16 17 18 1 N -0.028144 0.221229 -0.031026 -0.031023 -0.037538 -0.001096 2 C -0.003286 -0.042355 -0.002918 0.003579 -0.005725 -0.001583 3 H 0.000030 -0.001306 0.003120 0.000016 -0.001203 -0.000019 4 H 0.003274 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 H -0.000363 -0.006126 -0.000257 0.000103 0.009685 0.002226 6 C -0.002942 -0.045879 -0.002247 -0.002246 0.004182 -0.000043 7 H 0.000032 -0.003098 0.003455 -0.000471 0.000126 0.000001 8 H -0.000405 -0.003098 -0.000470 0.003454 0.000126 0.000001 9 H 0.002967 0.003615 -0.000018 -0.000018 -0.000216 0.000000 10 C 0.389953 -0.042353 0.003579 -0.002919 -0.005722 -0.001582 11 H -0.022773 -0.001304 0.000016 0.003120 -0.001204 -0.000019 12 H -0.020527 -0.006124 0.000103 -0.000256 0.009681 0.002225 13 H 0.490779 0.003877 -0.000144 -0.000047 0.000176 0.000025 14 C 0.003877 5.056412 0.386247 0.386246 0.258821 -0.080167 15 H -0.000144 0.386247 0.471667 -0.020932 -0.029260 -0.000375 16 H -0.000047 0.386246 -0.020932 0.471662 -0.029259 -0.000374 17 C 0.000176 0.258821 -0.029260 -0.029259 4.680691 0.792343 18 N 0.000025 -0.080167 -0.000375 -0.000374 0.792343 6.682881 Mulliken charges: 1 1 N -0.411170 2 C -0.208215 3 H 0.183664 4 H 0.187523 5 H 0.204461 6 C -0.194364 7 H 0.185336 8 H 0.185342 9 H 0.189832 10 C -0.208202 11 H 0.183663 12 H 0.204463 13 H 0.187518 14 C -0.088515 15 H 0.219507 16 H 0.219509 17 C 0.354120 18 N -0.394470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411170 2 C 0.367432 6 C 0.366146 10 C 0.367441 14 C 0.350501 17 C 0.354120 18 N -0.394470 APT charges: 1 1 N -0.362156 2 C 0.163511 3 H 0.053174 4 H 0.059288 5 H 0.072372 6 C 0.196362 7 H 0.054113 8 H 0.054116 9 H 0.057170 10 C 0.163511 11 H 0.053166 12 H 0.072374 13 H 0.059280 14 C 0.364658 15 H 0.057247 16 H 0.057252 17 C -0.058250 18 N -0.117188 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362156 2 C 0.348345 6 C 0.361761 10 C 0.348330 14 C 0.479157 17 C -0.058250 18 N -0.117188 Electronic spatial extent (au): = 1163.5191 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6638 Y= -7.3071 Z= 0.2460 Tot= 8.6721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4652 YY= -23.4706 ZZ= -34.5149 XY= 5.0125 XZ= 3.3681 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9816 YY= 10.0129 ZZ= -1.0313 XY= 5.0125 XZ= 3.3681 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5860 YYY= 115.9600 ZZZ= 36.2667 XYY= -16.2681 XXY= 49.9000 XXZ= 23.2899 XZZ= -14.4995 YZZ= 45.4800 YYZ= 12.8120 XYZ= -2.5929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.4280 YYYY= -514.9825 ZZZZ= -274.2964 XXXY= 23.2142 XXXZ= 118.9173 YYYX= 0.3083 YYYZ= -27.7416 ZZZX= 89.9502 ZZZY= -25.6937 XXYY= -183.1526 XXZZ= -148.4517 YYZZ= -139.8657 XXYZ= -17.7013 YYXZ= 30.2235 ZZXY= 6.8989 N-N= 3.159046526096D+02 E-N=-1.330068285834D+03 KE= 3.033943365344D+02 Exact polarizability: 70.296 2.255 52.922 -3.906 -1.016 54.096 Approx polarizability: 107.927 1.419 72.884 -2.458 -0.909 73.935 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7020 -4.2767 -0.0012 -0.0009 -0.0003 4.5253 Low frequencies --- 91.5853 153.8209 211.2666 Diagonal vibrational polarizability: 2.6476927 18.8121395 13.7296098 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 91.5843 153.8208 211.2666 Red. masses -- 3.0642 5.3658 1.0720 Frc consts -- 0.0151 0.0748 0.0282 IR Inten -- 6.1766 8.5444 0.3810 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 0.03 0.02 0.04 -0.07 0.00 0.00 0.00 2 6 -0.14 0.03 0.09 0.13 0.08 -0.13 0.03 -0.01 -0.01 3 1 -0.33 -0.04 0.17 0.05 0.06 -0.10 -0.22 -0.10 0.15 4 1 -0.04 -0.12 0.04 0.27 0.06 -0.08 0.29 -0.19 0.00 5 1 -0.13 0.23 0.09 0.13 0.16 -0.27 0.03 0.25 -0.18 6 6 0.00 -0.10 -0.06 0.02 -0.07 0.12 0.00 0.02 0.01 7 1 -0.10 -0.14 -0.14 -0.06 -0.10 0.17 0.03 0.03 -0.34 8 1 0.10 -0.19 -0.05 -0.06 -0.10 0.17 -0.03 -0.28 0.20 9 1 0.00 -0.09 -0.05 0.18 -0.10 0.17 0.00 0.34 0.20 10 6 0.14 0.09 -0.02 0.13 0.07 -0.14 -0.03 -0.01 -0.01 11 1 0.33 0.13 -0.12 0.05 0.06 -0.10 0.22 0.08 -0.16 12 1 0.13 0.19 0.15 0.13 0.15 -0.28 -0.03 -0.03 0.30 13 1 0.04 -0.02 -0.12 0.27 0.04 -0.09 -0.29 -0.10 -0.17 14 6 0.00 0.17 0.10 -0.12 0.07 -0.11 0.00 -0.01 -0.01 15 1 0.12 0.21 0.26 -0.13 0.06 -0.09 0.02 -0.01 0.00 16 1 -0.12 0.33 0.05 -0.14 0.05 -0.10 -0.02 0.00 -0.01 17 6 0.00 -0.02 -0.01 -0.12 0.02 -0.04 0.00 -0.02 -0.01 18 7 0.00 -0.22 -0.13 -0.11 -0.22 0.38 0.00 0.04 0.02 4 5 6 A A A Frequencies -- 284.3353 285.2170 327.8125 Red. masses -- 1.0425 1.0463 2.9797 Frc consts -- 0.0497 0.0501 0.1887 IR Inten -- 0.0811 0.0627 0.7252 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.02 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 -0.07 0.14 -0.08 3 1 -0.07 -0.01 0.04 0.42 0.13 -0.22 -0.06 0.14 -0.26 4 1 0.08 -0.04 0.00 -0.36 0.26 -0.01 -0.12 0.28 -0.02 5 1 0.01 0.09 -0.05 0.02 -0.42 0.22 -0.07 0.13 -0.03 6 6 0.00 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.11 0.20 7 1 0.01 0.02 0.44 0.01 -0.01 -0.16 -0.17 -0.15 0.27 8 1 0.00 0.39 -0.20 0.01 -0.15 0.08 -0.17 -0.16 0.26 9 1 0.00 -0.35 -0.20 0.01 0.13 0.08 0.16 -0.16 0.27 10 6 0.01 0.01 0.02 0.02 0.00 0.00 -0.07 0.00 -0.16 11 1 0.32 0.10 -0.17 0.27 0.08 -0.15 -0.06 0.16 -0.25 12 1 0.00 0.01 0.39 0.02 0.01 0.29 -0.07 -0.04 -0.13 13 1 -0.30 -0.09 -0.17 -0.21 -0.08 -0.15 -0.12 -0.13 -0.25 14 6 -0.01 -0.03 -0.02 -0.02 0.01 0.00 0.07 -0.01 0.02 15 1 -0.02 -0.03 -0.06 -0.02 0.01 0.02 0.13 0.01 -0.02 16 1 0.00 -0.07 0.00 -0.03 0.02 0.00 0.13 0.01 -0.02 17 6 -0.01 -0.02 -0.02 -0.02 0.02 -0.01 0.11 -0.08 0.13 18 7 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.11 0.04 -0.06 7 8 9 A A A Frequencies -- 352.3412 377.8679 416.7008 Red. masses -- 2.8562 2.6779 3.5608 Frc consts -- 0.2089 0.2253 0.3643 IR Inten -- 0.0362 0.0458 0.3653 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.01 0.00 0.01 0.01 0.06 0.03 -0.04 2 6 0.15 0.05 -0.12 0.04 0.03 -0.02 -0.13 -0.05 0.07 3 1 0.14 0.05 -0.14 0.11 0.05 -0.05 -0.18 -0.07 0.12 4 1 0.31 0.12 -0.01 0.03 0.09 0.02 -0.29 -0.15 -0.05 5 1 0.15 0.06 -0.31 0.04 -0.04 -0.04 -0.14 -0.02 0.29 6 6 0.00 -0.13 -0.08 0.00 -0.07 -0.04 0.07 -0.08 0.13 7 1 -0.12 -0.17 -0.05 -0.08 -0.09 0.02 -0.05 -0.11 0.20 8 1 0.12 -0.13 -0.13 0.08 -0.03 -0.09 -0.04 -0.12 0.20 9 1 0.00 -0.23 -0.13 0.00 -0.16 -0.09 0.27 -0.11 0.19 10 6 -0.15 -0.08 0.11 -0.04 0.00 0.03 -0.14 -0.04 0.08 11 1 -0.14 -0.10 0.12 -0.11 -0.02 0.07 -0.18 -0.06 0.12 12 1 -0.15 -0.24 0.21 -0.04 -0.05 -0.01 -0.14 -0.24 0.16 13 1 -0.31 0.06 0.11 -0.03 0.06 0.07 -0.29 0.12 0.10 14 6 0.00 0.12 0.07 0.00 0.09 0.05 0.05 0.08 -0.13 15 1 -0.06 0.09 0.21 0.38 0.24 0.40 -0.02 0.05 -0.09 16 1 0.06 0.22 -0.03 -0.38 0.47 0.00 -0.02 0.05 -0.08 17 6 0.00 0.17 0.10 0.00 -0.27 -0.16 0.07 0.16 -0.27 18 7 0.00 -0.06 -0.04 0.00 0.14 0.08 0.08 -0.04 0.06 10 11 12 A A A Frequencies -- 435.6660 442.9267 570.7429 Red. masses -- 2.6572 2.2932 4.0935 Frc consts -- 0.2972 0.2651 0.7856 IR Inten -- 0.9248 0.0329 1.7444 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 -0.05 0.09 0.00 0.13 0.07 0.12 0.08 -0.15 2 6 -0.05 0.17 0.06 0.10 0.02 0.15 -0.06 -0.06 -0.03 3 1 -0.21 0.11 -0.18 0.18 0.05 0.28 -0.12 -0.08 0.09 4 1 -0.09 0.28 0.11 0.11 -0.07 0.10 -0.21 -0.24 -0.21 5 1 -0.05 0.33 0.18 0.10 -0.09 0.07 -0.06 -0.01 0.20 6 6 0.16 0.03 -0.05 0.00 -0.12 -0.07 0.27 -0.01 0.02 7 1 0.23 0.05 -0.10 -0.25 -0.21 -0.15 0.16 -0.05 0.08 8 1 0.23 0.07 -0.10 0.25 -0.23 -0.11 0.16 -0.04 0.08 9 1 0.00 0.06 -0.11 0.00 -0.21 -0.12 0.41 -0.04 0.07 10 6 -0.05 -0.14 -0.11 -0.10 0.13 -0.06 -0.06 0.06 0.03 11 1 -0.21 0.10 -0.19 -0.18 0.26 -0.10 -0.12 -0.04 0.12 12 1 -0.05 -0.32 -0.20 -0.10 0.02 -0.11 -0.06 -0.17 0.11 13 1 -0.09 -0.24 -0.18 -0.10 0.05 -0.11 -0.21 0.30 0.10 14 6 -0.02 -0.04 0.08 0.00 -0.07 -0.04 -0.03 0.05 -0.09 15 1 -0.08 -0.07 0.11 -0.08 -0.10 -0.34 0.04 0.09 -0.12 16 1 -0.08 -0.06 0.11 0.08 -0.34 0.08 0.04 0.06 -0.13 17 6 -0.06 0.03 -0.05 0.00 -0.03 -0.02 -0.11 -0.15 0.27 18 7 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.13 0.03 -0.05 13 14 15 A A A Frequencies -- 745.7311 895.1235 911.6612 Red. masses -- 4.2057 3.2346 2.6652 Frc consts -- 1.3780 1.5270 1.3051 IR Inten -- 0.2537 28.0618 19.4876 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.04 -0.15 -0.10 0.18 0.00 0.18 0.10 2 6 -0.09 -0.13 -0.23 -0.05 -0.05 -0.02 -0.07 -0.07 -0.16 3 1 -0.07 -0.13 -0.26 0.03 -0.02 -0.16 0.05 -0.02 0.05 4 1 -0.03 -0.05 -0.16 0.15 0.18 0.22 -0.01 -0.10 -0.15 5 1 -0.09 -0.11 -0.26 -0.05 -0.08 -0.28 -0.08 -0.14 -0.18 6 6 0.15 -0.01 0.01 0.19 -0.02 0.04 0.00 0.04 0.02 7 1 0.16 -0.01 0.01 0.32 0.02 -0.10 -0.28 -0.05 -0.05 8 1 0.16 -0.01 0.01 0.32 0.08 -0.07 0.28 -0.07 -0.02 9 1 0.15 0.00 0.01 -0.25 0.05 -0.09 0.00 -0.07 -0.04 10 6 -0.09 0.27 0.00 -0.05 0.04 0.03 0.07 -0.17 0.02 11 1 -0.07 0.29 -0.02 0.03 0.15 -0.06 -0.06 0.03 -0.04 12 1 -0.09 0.28 -0.03 -0.05 0.28 -0.07 0.08 -0.23 -0.03 13 1 -0.03 0.16 -0.03 0.15 -0.28 -0.05 0.01 -0.18 -0.01 14 6 0.01 -0.15 0.26 -0.07 0.13 -0.22 0.00 0.12 0.07 15 1 -0.07 -0.18 0.27 -0.09 0.12 -0.13 -0.14 0.08 -0.47 16 1 -0.07 -0.14 0.29 -0.09 0.05 -0.16 0.14 -0.37 0.30 17 6 0.01 0.06 -0.10 0.05 -0.03 0.04 0.00 -0.06 -0.03 18 7 0.01 -0.01 0.02 0.07 0.01 -0.01 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 963.3111 990.4154 1008.1697 Red. masses -- 2.9028 2.9470 1.5849 Frc consts -- 1.5871 1.7032 0.9491 IR Inten -- 14.3913 20.3760 2.1824 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 -0.07 0.12 -0.11 -0.01 0.01 0.00 0.08 0.04 2 6 0.01 -0.09 -0.09 -0.03 0.01 0.03 -0.01 0.02 -0.06 3 1 -0.21 -0.17 -0.31 0.11 0.06 0.02 0.03 0.04 0.23 4 1 -0.11 0.05 -0.05 0.15 0.09 0.17 -0.08 -0.19 -0.22 5 1 0.02 0.19 0.23 -0.03 -0.11 -0.24 -0.02 -0.10 0.07 6 6 -0.18 -0.03 0.04 0.06 0.01 -0.01 0.00 0.04 0.02 7 1 0.06 0.05 -0.10 -0.05 -0.03 0.08 -0.23 -0.04 -0.05 8 1 0.06 0.06 -0.09 -0.05 -0.05 0.07 0.23 -0.06 -0.01 9 1 -0.46 0.02 -0.04 0.23 -0.03 0.04 0.00 -0.09 -0.05 10 6 0.01 0.12 0.03 -0.03 -0.03 0.01 0.01 -0.04 0.04 11 1 -0.21 0.35 -0.01 0.11 -0.05 -0.04 -0.03 0.22 -0.08 12 1 0.02 -0.29 -0.05 -0.03 0.26 -0.03 0.02 0.01 -0.12 13 1 -0.11 0.02 -0.07 0.15 -0.19 0.00 0.08 -0.29 -0.06 14 6 0.13 0.06 -0.10 0.32 0.00 0.00 0.00 -0.14 -0.08 15 1 0.14 0.06 -0.05 0.47 0.06 -0.10 0.32 -0.02 0.38 16 1 0.14 0.01 -0.08 0.47 0.06 -0.10 -0.32 0.32 -0.20 17 6 -0.05 -0.01 0.02 -0.11 0.03 -0.05 0.00 0.07 0.04 18 7 -0.08 0.00 0.00 -0.18 -0.01 0.01 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 1078.0136 1139.6634 1139.8857 Red. masses -- 1.1928 1.3167 1.3265 Frc consts -- 0.8167 1.0076 1.0155 IR Inten -- 0.0082 0.1556 1.0186 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.04 0.03 0.05 -0.01 0.02 2 6 0.06 -0.04 0.00 -0.06 -0.07 0.04 0.00 -0.05 0.02 3 1 -0.22 -0.15 -0.28 0.08 -0.02 -0.26 -0.03 -0.07 -0.23 4 1 -0.14 0.10 0.00 0.20 0.26 0.36 0.07 0.16 0.19 5 1 0.06 0.26 0.27 -0.06 0.00 -0.32 0.00 0.09 -0.06 6 6 0.00 0.07 0.04 0.00 0.02 0.00 -0.02 0.06 -0.10 7 1 -0.37 -0.06 -0.10 -0.11 -0.01 0.00 -0.29 -0.03 0.21 8 1 0.37 -0.11 0.00 0.06 -0.03 0.01 -0.30 -0.16 0.13 9 1 0.00 -0.15 -0.09 0.04 -0.04 -0.01 0.56 -0.04 0.08 10 6 -0.06 -0.02 -0.04 0.06 0.00 -0.07 -0.01 0.01 0.07 11 1 0.22 -0.32 0.01 -0.08 -0.19 0.10 -0.02 0.27 -0.07 12 1 -0.06 0.36 0.09 0.06 -0.27 0.14 -0.01 0.05 -0.14 13 1 0.14 0.05 0.09 -0.19 0.40 0.04 0.10 -0.31 -0.06 14 6 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.02 0.02 -0.03 15 1 0.00 0.00 -0.01 0.29 0.06 0.00 -0.14 -0.03 0.05 16 1 0.00 -0.01 0.01 -0.31 0.02 0.06 -0.10 -0.03 0.04 17 6 0.00 0.00 0.00 0.00 0.04 0.03 0.01 -0.01 0.02 18 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9574 1259.3191 1295.5765 Red. masses -- 1.2969 1.8138 1.9417 Frc consts -- 1.1410 1.6947 1.9203 IR Inten -- 0.0176 1.1282 0.3109 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 0.04 0.17 -0.04 0.06 -0.09 -0.09 0.16 2 6 0.04 -0.02 -0.03 -0.10 0.06 -0.03 0.05 0.05 -0.07 3 1 -0.12 -0.08 -0.07 0.27 0.19 0.30 -0.15 -0.01 0.26 4 1 -0.11 0.02 -0.07 0.23 -0.14 0.00 -0.16 -0.16 -0.29 5 1 0.05 0.13 0.19 -0.10 -0.28 -0.21 0.05 -0.08 0.30 6 6 0.00 -0.08 -0.05 -0.05 0.01 -0.01 0.03 0.05 -0.08 7 1 0.36 0.03 0.11 -0.01 0.02 0.04 -0.19 -0.02 0.22 8 1 -0.36 0.11 -0.02 -0.02 -0.04 0.00 -0.19 -0.18 0.13 9 1 0.00 0.17 0.10 0.04 -0.01 0.02 0.33 -0.01 0.01 10 6 -0.04 -0.04 -0.01 -0.10 0.00 -0.06 0.05 0.03 -0.08 11 1 0.12 -0.10 -0.03 0.27 -0.35 -0.02 -0.15 -0.21 0.14 12 1 -0.05 0.23 0.01 -0.10 0.33 0.14 0.05 -0.21 0.22 13 1 0.11 -0.05 0.05 0.23 0.07 0.12 -0.16 0.33 -0.01 14 6 0.00 -0.01 -0.01 0.02 0.03 -0.05 0.02 0.02 -0.04 15 1 0.39 0.16 -0.23 -0.17 -0.06 0.15 -0.01 0.00 0.06 16 1 -0.39 -0.12 0.25 -0.17 -0.10 0.12 -0.01 -0.06 0.03 17 6 0.00 0.04 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 18 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.8724 1395.1420 1454.0252 Red. masses -- 1.4930 1.3772 1.1410 Frc consts -- 1.5627 1.5794 1.4213 IR Inten -- 3.3730 7.7834 8.3654 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.14 0.08 0.05 -0.03 0.05 -0.01 -0.03 -0.02 2 6 0.00 -0.06 -0.02 -0.02 0.01 0.00 -0.02 -0.03 -0.07 3 1 -0.01 -0.06 -0.08 0.03 0.02 -0.02 0.19 0.06 0.38 4 1 -0.04 0.14 0.09 0.05 -0.07 -0.02 0.23 0.28 0.25 5 1 0.00 0.15 0.02 -0.02 -0.06 -0.04 -0.02 0.19 0.40 6 6 0.00 -0.06 -0.03 -0.03 0.01 -0.02 -0.01 0.01 0.00 7 1 0.17 0.00 0.11 0.09 0.05 0.07 0.05 0.02 -0.02 8 1 -0.17 0.10 -0.06 0.09 -0.09 -0.01 0.07 -0.02 -0.01 9 1 0.00 0.20 0.11 0.19 -0.03 0.04 0.06 -0.04 0.00 10 6 0.00 -0.04 -0.04 -0.02 0.00 -0.01 0.02 -0.06 0.01 11 1 0.01 -0.09 -0.01 0.04 0.00 -0.03 -0.16 0.30 -0.11 12 1 0.00 0.09 0.12 -0.02 0.07 0.03 0.02 0.37 -0.04 13 1 0.04 0.14 0.08 0.05 0.05 0.05 -0.20 0.29 0.09 14 6 0.00 -0.04 -0.02 -0.14 -0.03 0.05 0.00 0.00 0.00 15 1 -0.39 -0.21 0.40 0.47 0.23 -0.40 0.02 0.01 -0.02 16 1 0.39 0.24 -0.38 0.47 0.24 -0.40 -0.02 -0.03 0.03 17 6 0.00 -0.03 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.9043 1475.2748 1484.6586 Red. masses -- 1.1437 1.0919 1.0426 Frc consts -- 1.4264 1.4002 1.3540 IR Inten -- 8.3734 2.7847 0.2029 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.03 -0.01 0.00 3 1 0.05 0.01 0.17 -0.06 -0.02 0.13 -0.16 -0.07 0.30 4 1 0.05 0.15 0.11 -0.02 0.14 0.07 -0.31 0.29 0.03 5 1 0.00 0.11 0.17 0.00 -0.03 -0.01 0.02 0.00 -0.25 6 6 -0.08 0.00 0.00 0.02 -0.01 0.02 0.00 0.03 0.02 7 1 0.42 0.15 -0.02 -0.16 -0.07 -0.21 0.16 0.07 -0.19 8 1 0.41 -0.05 -0.15 -0.16 0.21 -0.05 -0.16 -0.13 0.16 9 1 0.41 -0.08 0.15 0.01 -0.01 0.01 0.00 -0.33 -0.19 10 6 -0.01 0.05 0.00 0.00 0.01 0.00 -0.03 -0.01 -0.01 11 1 0.10 -0.25 0.11 -0.06 -0.10 0.09 0.16 0.22 -0.21 12 1 -0.01 -0.32 0.00 0.00 0.02 0.02 -0.02 -0.22 0.13 13 1 0.12 -0.26 -0.11 -0.02 -0.13 -0.09 0.31 0.17 0.23 14 6 0.01 0.00 -0.01 -0.07 0.02 -0.03 0.00 0.00 0.00 15 1 -0.03 -0.01 0.08 0.35 0.17 0.48 -0.01 0.00 0.01 16 1 -0.02 -0.05 0.04 0.35 -0.50 0.10 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.2714 1495.9901 1502.4927 Red. masses -- 1.0597 1.0398 1.1349 Frc consts -- 1.3960 1.3710 1.5095 IR Inten -- 3.3785 0.3429 2.6198 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.01 -0.01 -0.03 0.02 -0.02 -0.02 -0.05 3 1 0.27 0.08 0.10 0.39 0.13 -0.06 0.09 0.02 0.14 4 1 -0.07 0.03 0.00 -0.14 -0.16 -0.14 0.29 0.12 0.18 5 1 -0.01 0.32 0.01 0.00 0.43 -0.10 -0.02 0.04 0.37 6 6 0.03 0.02 -0.03 0.00 0.01 0.01 0.06 -0.01 0.01 7 1 0.02 0.01 0.45 0.09 0.03 -0.12 -0.30 -0.12 -0.14 8 1 0.02 -0.41 0.22 -0.09 -0.05 0.07 -0.30 0.18 0.03 9 1 -0.38 0.08 -0.15 0.02 -0.17 -0.09 -0.17 0.04 -0.06 10 6 -0.01 0.02 0.02 0.02 0.00 -0.03 -0.02 0.05 -0.01 11 1 0.23 -0.13 0.00 -0.42 0.02 0.14 0.09 -0.13 0.05 12 1 -0.01 -0.15 -0.23 0.00 0.15 0.45 -0.02 -0.34 0.16 13 1 -0.05 -0.03 -0.04 0.15 -0.20 -0.07 0.29 -0.22 -0.01 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 15 1 0.10 0.04 0.11 0.01 0.01 -0.02 -0.04 -0.02 -0.23 16 1 0.10 -0.12 0.02 -0.02 0.00 0.01 -0.04 0.21 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0573 1520.3123 1532.4647 Red. masses -- 1.0527 1.0569 1.0568 Frc consts -- 1.4312 1.4393 1.4622 IR Inten -- 34.5067 46.7317 60.5795 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 -0.02 0.04 0.00 0.01 0.01 0.02 -0.04 2 6 0.01 -0.01 0.01 0.02 -0.02 -0.02 0.01 0.02 -0.01 3 1 0.04 0.01 0.19 -0.15 -0.06 0.38 -0.33 -0.11 -0.03 4 1 -0.24 0.12 -0.02 -0.29 0.35 0.07 0.19 0.11 0.14 5 1 0.01 0.14 -0.19 0.01 -0.02 -0.26 0.00 -0.38 0.11 6 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 -0.29 -0.11 0.28 -0.06 -0.02 0.00 0.12 0.05 0.32 8 1 0.29 0.18 -0.23 -0.06 0.01 0.01 0.12 -0.30 0.12 9 1 0.00 0.48 0.28 -0.06 0.02 -0.01 -0.22 0.04 -0.08 10 6 -0.01 0.00 -0.01 0.02 0.02 0.01 0.01 -0.01 -0.02 11 1 -0.04 0.18 -0.09 -0.15 -0.29 0.24 -0.33 0.08 0.08 12 1 -0.01 -0.10 0.22 0.01 0.23 -0.11 0.00 0.10 0.39 13 1 0.24 0.05 0.12 -0.29 -0.23 -0.26 0.19 -0.18 -0.03 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 15 1 0.05 0.02 -0.04 -0.08 -0.04 -0.21 0.03 0.01 0.07 16 1 -0.04 -0.03 0.04 -0.08 0.20 -0.07 0.03 -0.06 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6171 3086.8785 3089.0980 Red. masses -- 12.6093 1.0428 1.0422 Frc consts -- 42.2452 5.8543 5.8597 IR Inten -- 7.6489 0.7256 0.0822 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.09 -0.24 0.01 4 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.08 0.11 -0.18 5 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 7 1 0.00 0.00 0.00 -0.13 0.43 0.00 -0.09 0.27 0.00 8 1 0.00 0.00 0.00 -0.13 -0.21 -0.37 -0.09 -0.14 -0.23 9 1 0.00 0.00 0.00 -0.13 -0.19 0.33 -0.09 -0.13 0.22 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.04 0.09 0.12 0.22 12 1 0.00 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.08 0.10 -0.19 14 6 -0.10 0.00 0.00 -0.03 0.02 -0.03 0.03 -0.02 0.03 15 1 -0.06 -0.01 -0.01 0.17 -0.43 -0.02 -0.17 0.43 0.02 16 1 -0.06 0.02 0.00 0.17 0.23 0.36 -0.17 -0.23 -0.36 17 6 0.80 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.58 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7292 3096.2216 3144.2240 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7943 5.8508 6.4596 IR Inten -- 0.4447 0.3132 2.1377 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.15 0.40 -0.01 -0.12 0.33 -0.01 0.00 0.01 0.00 4 1 -0.15 -0.20 0.32 -0.11 -0.16 0.25 0.01 0.01 -0.02 5 1 0.39 -0.01 0.00 0.32 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.08 0.26 0.00 -0.01 0.03 0.00 8 1 0.00 0.00 -0.01 -0.08 -0.13 -0.23 0.01 0.01 0.02 9 1 0.00 0.00 0.00 -0.08 -0.12 0.20 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 11 1 0.15 0.19 0.35 -0.12 -0.16 -0.29 0.00 0.00 0.01 12 1 -0.39 -0.01 -0.01 0.32 0.00 0.00 0.01 0.00 0.00 13 1 0.15 0.17 -0.33 -0.12 -0.14 0.26 -0.01 -0.01 0.01 14 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.08 0.05 15 1 0.00 -0.01 0.00 -0.09 0.24 0.01 0.27 -0.65 -0.01 16 1 0.00 -0.01 -0.01 -0.09 -0.13 -0.21 -0.27 -0.34 -0.56 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.9145 3191.8025 3192.4106 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6466 6.6618 6.6603 IR Inten -- 0.0068 0.0761 0.1562 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 -0.01 0.01 -0.05 0.02 0.01 -0.05 0.02 3 1 0.10 -0.27 0.01 -0.15 0.40 -0.01 -0.15 0.41 -0.01 4 1 -0.08 -0.10 0.17 0.13 0.17 -0.28 0.13 0.16 -0.27 5 1 0.11 0.00 0.00 -0.12 -0.01 0.01 -0.12 0.00 0.00 6 6 0.00 -0.07 -0.04 0.00 0.03 -0.06 0.00 -0.05 -0.02 7 1 -0.18 0.57 -0.01 0.07 -0.22 -0.01 -0.12 0.37 0.00 8 1 0.18 0.28 0.50 0.08 0.14 0.22 0.11 0.16 0.29 9 1 0.00 -0.01 0.00 -0.18 -0.26 0.46 0.01 0.01 -0.04 10 6 0.01 0.00 0.03 0.01 0.00 0.05 -0.01 0.00 -0.06 11 1 -0.10 -0.13 -0.23 -0.13 -0.16 -0.30 0.17 0.22 0.40 12 1 -0.11 0.00 0.00 -0.10 0.00 0.01 0.13 0.00 -0.01 13 1 0.08 0.09 -0.17 0.11 0.13 -0.24 -0.14 -0.17 0.31 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.0745 3197.3426 3201.2384 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6850 6.6976 IR Inten -- 0.0390 0.0016 0.3419 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.01 -0.06 0.00 0.03 -0.06 -0.01 0.03 3 1 0.13 -0.35 0.01 0.04 -0.13 0.01 0.01 -0.05 0.01 4 1 -0.07 -0.08 0.14 0.14 0.20 -0.31 0.16 0.23 -0.36 5 1 0.25 0.00 0.00 0.56 -0.01 0.00 0.52 -0.01 0.00 6 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.02 7 1 0.09 -0.26 -0.01 0.01 -0.03 0.00 -0.02 0.07 0.00 8 1 0.08 0.14 0.22 -0.01 -0.01 -0.02 -0.02 -0.04 -0.06 9 1 -0.19 -0.28 0.49 0.00 0.00 0.00 0.06 0.08 -0.15 10 6 -0.03 -0.01 -0.04 0.06 0.02 -0.02 -0.06 -0.02 0.03 11 1 0.13 0.17 0.32 -0.04 -0.06 -0.11 0.01 0.02 0.05 12 1 0.26 0.00 0.00 -0.56 -0.01 -0.01 0.51 0.00 0.01 13 1 -0.07 -0.08 0.14 -0.14 -0.18 0.34 0.16 0.20 -0.37 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.148421027.541561037.41596 X 0.87464 0.48478 0.00009 Y 0.24239 -0.43748 0.86594 Z -0.41983 0.75736 0.50014 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47662 1.75637 1.73965 Zero-point vibrational energy 426589.1 (Joules/Mol) 101.95724 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.77 221.31 303.97 409.09 410.36 (Kelvin) 471.65 506.94 543.67 599.54 626.83 637.27 821.17 1072.94 1287.88 1311.68 1385.99 1424.99 1450.53 1551.02 1639.72 1640.04 1758.12 1811.88 1864.04 1917.70 2007.30 2092.02 2093.28 2122.59 2136.09 2151.36 2152.39 2161.75 2185.58 2187.39 2204.87 3430.93 4441.32 4444.52 4445.43 4454.77 4523.83 4588.13 4592.29 4593.16 4598.43 4600.26 4605.86 Zero-point correction= 0.162479 (Hartree/Particle) Thermal correction to Energy= 0.170711 Thermal correction to Enthalpy= 0.171656 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231282 Sum of electronic and thermal Energies= -306.223050 Sum of electronic and thermal Enthalpies= -306.222106 Sum of electronic and thermal Free Energies= -306.263129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.123 30.277 86.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.315 19.095 Vibration 1 0.602 1.955 3.626 Vibration 2 0.619 1.898 2.624 Vibration 3 0.643 1.824 2.033 Vibration 4 0.683 1.703 1.507 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.570 1.156 Vibration 8 0.748 1.517 1.048 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.392 0.840 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819143D-60 -60.086640 -138.354602 Total V=0 0.445088D+15 14.648446 33.729293 Vib (Bot) 0.900306D-73 -73.045610 -168.193732 Vib (Bot) 1 0.224436D+01 0.351092 0.808419 Vib (Bot) 2 0.131674D+01 0.119502 0.275163 Vib (Bot) 3 0.939643D+00 -0.027037 -0.062255 Vib (Bot) 4 0.674624D+00 -0.170938 -0.393600 Vib (Bot) 5 0.672221D+00 -0.172488 -0.397168 Vib (Bot) 6 0.570744D+00 -0.243559 -0.560815 Vib (Bot) 7 0.522842D+00 -0.281630 -0.648477 Vib (Bot) 8 0.479201D+00 -0.319482 -0.735635 Vib (Bot) 9 0.422440D+00 -0.374235 -0.861707 Vib (Bot) 10 0.398163D+00 -0.399940 -0.920895 Vib (Bot) 11 0.389382D+00 -0.409624 -0.943194 Vib (Bot) 12 0.269460D+00 -0.569505 -1.311335 Vib (V=0) 0.489188D+02 1.689476 3.890163 Vib (V=0) 1 0.279938D+01 0.447062 1.029397 Vib (V=0) 2 0.190848D+01 0.280688 0.646307 Vib (V=0) 3 0.156439D+01 0.194345 0.447497 Vib (V=0) 4 0.133971D+01 0.127012 0.292455 Vib (V=0) 5 0.133778D+01 0.126386 0.291014 Vib (V=0) 6 0.125878D+01 0.099950 0.230144 Vib (V=0) 7 0.122344D+01 0.087582 0.201665 Vib (V=0) 8 0.119256D+01 0.076479 0.176099 Vib (V=0) 9 0.115457D+01 0.062418 0.143724 Vib (V=0) 10 0.113917D+01 0.056587 0.130297 Vib (V=0) 11 0.113373D+01 0.054511 0.125516 Vib (V=0) 12 0.106799D+01 0.028566 0.065775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234669D+06 5.370455 12.365930 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000275 0.000000116 -0.000000130 2 6 -0.000000108 0.000000132 0.000000061 3 1 0.000000079 0.000000206 -0.000000250 4 1 -0.000000580 0.000000283 -0.000000025 5 1 -0.000000158 -0.000000217 0.000000282 6 6 0.000000183 0.000000434 -0.000000405 7 1 0.000000220 0.000000585 -0.000000679 8 1 0.000000047 0.000000420 -0.000000519 9 1 -0.000000437 0.000000650 -0.000000465 10 6 -0.000000342 -0.000000150 0.000000274 11 1 -0.000000330 -0.000000086 0.000000202 12 1 -0.000000392 -0.000000341 0.000000573 13 1 -0.000000810 0.000000140 0.000000252 14 6 0.000000421 -0.000000257 -0.000000016 15 1 0.000000819 -0.000000140 -0.000000194 16 1 0.000000629 -0.000000270 -0.000000010 17 6 0.000000543 -0.000000515 0.000000329 18 7 0.000000491 -0.000000990 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000990 RMS 0.000000406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00173 0.00378 0.00384 0.00534 0.04762 Eigenvalues --- 0.04800 0.04843 0.04847 0.04911 0.04922 Eigenvalues --- 0.05086 0.05118 0.05277 0.05440 0.05655 Eigenvalues --- 0.06705 0.08007 0.12449 0.12488 0.12623 Eigenvalues --- 0.13701 0.13943 0.14452 0.16713 0.16921 Eigenvalues --- 0.17317 0.18153 0.18192 0.19658 0.19875 Eigenvalues --- 0.23008 0.28620 0.28758 0.29201 0.32434 Eigenvalues --- 0.34152 0.34448 0.35041 0.35130 0.35163 Eigenvalues --- 0.35222 0.35268 0.35377 0.35664 0.35688 Eigenvalues --- 0.35785 0.37173 1.27470 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R4 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A2 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A5 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A6 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A10 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A13 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A14 1.90362 0.00000 0.00000 0.00000 0.00000 1.90363 A15 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A16 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A18 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A19 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A20 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A21 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A25 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A26 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A27 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A28 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D1 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D2 1.05537 0.00000 0.00000 0.00000 0.00000 1.05537 D3 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D6 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D7 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D8 3.12458 0.00000 0.00000 0.00000 0.00000 3.12457 D9 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D10 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D11 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D12 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D13 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D14 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D15 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D16 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D17 1.05203 0.00000 0.00000 0.00000 0.00000 1.05202 D18 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D19 3.13102 0.00000 0.00000 0.00000 0.00000 3.13102 D20 -1.05168 0.00000 0.00000 0.00000 0.00000 -1.05168 D21 1.04208 0.00000 0.00000 0.00000 0.00000 1.04208 D22 1.03387 0.00000 0.00000 0.00000 0.00000 1.03387 D23 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D24 -1.05507 0.00000 0.00000 0.00000 0.00000 -1.05507 D25 -1.03535 0.00000 0.00000 0.00000 0.00000 -1.03535 D26 1.06513 0.00000 0.00000 0.00000 0.00000 1.06513 D27 -3.12429 0.00000 0.00000 0.00000 0.00000 -3.12429 D28 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06287 D29 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D30 1.05607 0.00000 0.00000 0.00000 0.00000 1.05607 D31 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D32 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D33 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D34 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D35 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D36 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.449329D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4976 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6478 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1019 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4985 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.966 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8521 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2876 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0283 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0987 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2842 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2434 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.0665 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0697 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.4574 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.3232 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9436 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9435 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8508 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0307 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2866 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2841 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0995 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2425 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7723 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7739 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.726 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7307 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3652 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3655 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9944 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4348 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2193 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.4683 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.5679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.3776 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.6899 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.2739 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3374 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.025 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.0111 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.601 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.8489 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1231 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.8504 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.5995 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.1263 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.2735 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.2766 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.9975 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.3941 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.2568 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.7068 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.2364 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.5855 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.4509 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.3215 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0277 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0088 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.8983 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0833 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5085 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.5945 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5905 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.9988 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 178.0889 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.9039 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-1\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Jan-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq\\[N(CH3)3(CH2CN)]+ optimisation frequency\\1,1\N,-0.4097 252925,-1.4975435716,0.0100565847\C,0.0796773672,-0.7868223315,1.25395 21448\H,-0.2890244538,0.2393398482,1.2415413289\H,-0.3096108631,-1.314 1029875,2.1245570106\H,1.1692580047,-0.7966535518,1.2632671209\C,-1.92 09696531,-1.4807917775,-0.0189716035\H,-2.2657432502,-0.4463636766,-0. 0207674065\H,-2.2657969136,-1.996468345,-0.9156933579\H,-2.2888041082, -1.9936439597,0.8693669781\C,0.079712352,-2.93014218,0.0165011986\H,-0 .2887290345,-3.4323723844,-0.8785422443\H,1.1692944451,-2.9333145984,0 .029995646\H,-0.3098306848,-3.4205487478,0.9082804155\C,0.0931590307,- 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